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    Journal Articles

    The OECD Principles for (Q)SAR Models in the Context of Knowledge Discovery in Databases (KDD)

    Journal Articles

    Preclinical Bioavailability Strategy for Decisions on Clinical Drug Formulation Development: An In Depth Analysis

    Journal Articles

    Synthesis and Molecular Drug Efficacy of Indoline‐based Dihydroxy‐thiocarbamides: Inflammation Regulatory Property Unveiled over COX‐2 Inhibition, Molecular Docking, and Cytotoxicity Prospects

    Journal Articles

    Characterization of solution stress degradation products of aliskiren and prediction of their physicochemical and ADMET properties.

    Journal Articles

    Development of Positron Emission Tomography Radiotracers for the GABA Transporter 1.

    Journal Articles

    β-CD-catalyzed multicomponent domino reaction: synthesis, characterization, in silico molecular docking and biological evaluation of pyrano[2,3-d]-pyrimidinone derivatives.

    Journal Articles

    Frangulosid as a novel hepatitis B virus DNA polymerase inhibitor: a virtual screening study.

    Journal Articles

    Synthesis of proline derived benzenesulfonamides: A potent anti-Trypanosoma brucei gambiense agent

    Journal Articles

    Microarray Plate Method for Estimation of Precipitation Kinetics of Celecoxib under Biorelevant Conditions and Precipitate Characterization.

    Journal Articles

    Automated techniques in pKa determination: Low, medium and high-throughput screening methods

    Journal Articles

    The OECD Principles for (Q)SAR Models in the Context of Knowledge Discovery in Databases (KDD).

    Journal Articles

    New omic and network paradigms for deep understanding of therapeutic mechanisms for Fangji of traditional Chinese medicine

    Journal Articles

    A Modified In Situ Method to Determine Release from a Complex Drug Carrier in Particle-Rich Suspensions.

    Journal Articles

    Squaramides as novel class I and IIB histone deacetylase inhibitors for topical treatment of cutaneous t-cell lymphoma.

    Journal Articles

    In silico approach in reveal traditional medicine plants pharmacological material basis

    Journal Articles

    Advanced Chemometric Modeling Approaches for the Design of Multitarget Drugs Against Neurodegenerative Diseases

    Journal Articles

    Brief overview of solubility methods: Recent trends in equilibrium solubility measurement and predictive models.

    Journal Articles

    Design, Synthesis and Pharmacology of Aortic-Selective Acyl-CoA: Cholesterol O-Acyltransferase (ACAT/SOAT) Inhibitors.

    Journal Articles

    Nontest Methods to Predict Acute Toxicity: State of the Art for Applications of In Silico Methods.

    Journal Articles

    Computational Toxicology Methods in Chemical Library Design and High-Throughput Screening Hit Validation

    Journal Articles

    Design, synthesis, and evaluation of novel L-phenylglycine derivatives as potential PPARγ lead compounds.

    Journal Articles

    Ethanolic extract of pomegranate (Punica granatum L) peel: acute toxicity tests on zebrafish (Danio rerio) embryos and its toxicity prediction by in silico

    Journal Articles

    Photolytic and photocatalytic transformation of an antipsychotic drug asenapine: Comparison of kinetics, identification of transformation products, and in silico estimation of their properties.

    Journal Articles

    Challenges with multi-objective QSAR in drug discovery

    Journal Articles

    Quantitative structure–activity relationship methods for the prediction of the toxicity of pollutants

    Journal Articles

    Development of Novel Monoamine Oxidase-B (MAO-B) Inhibitors with Reduced Blood-Brain Barrier Permeability for the Potential Management of Non-Central Nervous System (CNS) Diseases

    Journal Articles

    Evaluation of Generic Methods to Predict Human Pharmacokinetics Using Physiologically Based Pharmacokinetic Model for Early Drug Discovery of Tyrosine Kinase Inhibitors

    Journal Articles

    In Silico Characterization of Plant Secondary Metabolites

    Journal Articles

    Antibacterial and antibiofilm activities of Prangos acaulis Bornm. extract against Streptococcus mutans: an in silico and in vitro study

    Journal Articles

    Exploration of Carboxy pyrazole derivatives: Synthesis, alkaline Phosphatase, nucleotide pyrophosphatase/phosphodiesterase and nucleoside triphosphate diphosphohydrolase inhibition studies with potential anticancer profile

    Journal Articles

    Computational Approaches to Develop Isoquinoline Based Antibiotics through DNA Gyrase Inhibition Mechanisms Unveiled through Antibacterial Evaluation and Molecular Docking.

    Journal Articles

    Computational Toxicology Methods in Chemical Library Design and High-Throughput Screening Hit Validation.

    Journal Articles

    Incorporation of absorption and metabolism into liver toxicity prediction for phytochemicals: A tiered in silico QSAR approach

    Journal Articles

    Capturing the applicability of in vitro-in silico membrane transporter data in chemical risk assessment and biomedical research.

    Journal Articles

    Concentration Profiles of Carvedilol: A Comparison Between In Vitro Transfer Model and Dissolution Testing.

    Journal Articles

    Utility of physiologically based pharmacokinetic (PBPK) modeling in oncology drug development and its accuracy: a systematic review

    Journal Articles

    Biopharmaceutical considerations in paediatrics with a view to the evaluation of orally administered drug products – a PEARRL review.

    Journal Articles

    Preclinical models for colonic absorption, application to controlled release formulation development.

    Journal Articles

    The emerging role of physiologically based pharmacokinetic modelling in solid drug nanoparticle translation

    Journal Articles

    Food for thought: formulating away the food effect – a PEARRL review.

    Journal Articles

    In vitro methods to assess drug precipitation in the fasted small intestine – a PEARRL review

    Journal Articles

    Food Effect Projections via Physiologically Based Pharmacokinetic Modeling: Predictive Case Studies

    Journal Articles

    Prediction of intestinal absorption: comparative assessment of GastroPlus and IDEA.

    Journal Articles

    Predicting mammalian metabolism and toxicity of pesticides in silico

    Journal Articles

    Development of a Clinically Relevant Dissolution Method for Metaxalone Immediate Release Formulations Based on an IVIVC Model.

    Journal Articles

    Glycyrrhizin has a high likelihood to be a victim of drug-drug interactions mediated by hepatic OATP1B1/1B3.

    Journal Articles

    Amino acid conjugated chitosan nanoparticles for the brain targeting of a model dipeptidyl peptidase-4 inhibitor.

    Journal Articles

    Pathway-based predictive approaches for non-animal assessment of acute inhalation toxicity

    Journal Articles

    Improving Interpretation of New and Old Serum Biomarkers of Drug-Induced Liver Injury Through Mechanistic Modeling

    Journal Articles

    Prediction of Safety Margin and Optimization of Dosing Protocol for a Novel Antibiotic using Quantitative Systems Pharmacology Modeling

    Journal Articles

    Exposure-safety and efficacy response relationships and population pharmacokinetics of eslicarbazepine acetate

    Journal Articles

    Physiologically Based Absorption Modeling of Salts of Weak Bases Based on Data in Hypochlorhydric and Achlorhydric Biorelevant Media.

    Journal Articles

    Use of Biorelevant Dissolution and PBPK Modeling to Predict Oral Drug Absorption.

    Journal Articles

    Whole-body physiology-based pharmacokinetics of caspofungin for general patients, intensive care unit patients and hepatic insufficiency patients.

    Journal Articles

    Study of degradation behaviour of montelukast sodium and its marketed formulation in oxidative and accelerated test conditions and prediction of physicochemical and ADMET properties of its degradation products using ADMET Predictor™

    Journal Articles

    Does GastroPlus Support Similarity and Dissimilarity Factors of in vitro-in vivo Prediction in Biowaiver Studies? A Lower Strength Amlodipine As a Model Drug

    Journal Articles

    A Preclinical Bioavailability Strategy for Decisions on Clinical Drug Formulation Development: an In Depth Analysis

    Journal Articles

    Characterization of solution stress degradation products of aliskiren and prediction of their physicochemical and ADMET properties

    Journal Articles

    State-of-the-Art Review on Physiologically Based Pharmacokinetic Modeling in Pediatric Drug Development

    Journal Articles

    Critical Evaluation of 2-Ethylhexyl Acrylate Dermal Carcinogenicity Studies Using Contemporary Criteria.

    Journal Articles

    Experimental versus theoretical log D7.4, pKa and plasma protein binding values for benzodiazepines appearing as new psychoactive substances

    Journal Articles

    In Vitro Dissolution Methodology And Estimated Consequences Of Biowaiver Extension For Immediate Release Solid Oral Dosage Forms With Metformin Hydrochloride

    Journal Articles

    Population Pharmacokinetics and Exposure-Response Analyses of Eslicarbazepine Acetate Efficacy and Safety in Monotherapy of Partial-Onset Seizures.

    Journal Articles

    Pharmacokinetics and interspecies scaling of a novel, orally-bioavailable anti-cancer drug, SHetA2.

    Journal Articles

    In silico prediction coupled with in vitro experiments and absorption modeling to study the inclusion complex of telmisartan with modified beta-cyclodextrin.

    Journal Articles

    Exploring gastric emptying rate in minipigs: Effect of food type and pre-dosing of metoclopramide.

    Journal Articles

    In Vitro, in Silico, and in Vivo Assessments of Intestinal Precipitation and Its Impact on Bioavailability of a BCS Class 2 Basic Compound.

    Journal Articles

    Absolute Oral Bioavailability of Creatine Monohydrate in Rats: Debunking a Myth.

    Journal Articles

    The Combination of GIS and Biphasic to Better Predict In Vivo Dissolution of BCS Class IIb Drugs, Ketoconazole and Raloxifene.

    Journal Articles

    Combining an In Vitro Kinetic Model with a Physiologically-Based Pharmacokinetic Model to Assess the Potential In Vivo Fate of Polyvinyl Pyrrolidone-Vinyl Acetate Copolymers.

    Journal Articles

    Phase I study of the investigational oral mTORC1/2 inhibitor sapanisertib (TAK-228): tolerability and food effects of a milled formulation in patients with advanced solid tumours

    Journal Articles

    A framework for 2-stage global sensitivity analysis of GastroPlus™ compartmental models

    Journal Articles

    Monitoring of erlotinib in pancreatic cancer patients during long-time administration and comparison to a physiologically based pharmacokinetic model

    Journal Articles

    In vitro/in silico approach in the development of simvastatin-loaded self-microemulsifying drug delivery systems.

    Journal Articles

    Assessing the risk of alcohol-induced dose dumping from sustained-release oral dosage forms: in vitro-in silico approach.

    Journal Articles

    An in vitro – in silico approach for the formulation and characterization of ranitidine gastroretentive delivery systems

    Journal Articles

    Rapid Assessment of Data Set Structures

    Journal Articles

    Physiologically Based Oral Absorption Modelling to Study Gut-Level Drug Interactions

    Journal Articles

    The role of quantitative systems pharmacology modeling in the prediction and explanation of idiosyncratic drug-induced liver injury.

    Journal Articles

    Systems pharmacology modeling of drug-induced hyperbilirubinemia: Differentiating hepatotoxicity and inhibition of enzymes/transporters.

    Journal Articles

    Refining Liver Safety Risk Assessment: Application of Mechanistic Modeling and Serum Biomarkers to Cimaglermin Alfa (GGF2) Clinical Trials.

    Journal Articles

    Application of a Mechanistic Model to Evaluate Putative Mechanisms of Tolvaptan Drug-Induced Liver Injury and Identify Patient Susceptibility Factors.

    Journal Articles

    Elucidating Differences in the Hepatotoxic Potential of Tolcapone and Entacapone With DILIsym(®), a Mechanistic Model of Drug-Induced Liver Injury.

    Journal Articles

    Sandwich-Cultured Hepatocytes as a Tool to Study Drug Disposition and Drug-Induced Liver Injury.

    Journal Articles

    MITOsym®: A Mechanistic, Mathematical Model of Hepatocellular Respiration and Bioenergetics

    Journal Articles

    Exploring BSEP inhibition-mediated toxicity with a mechanistic model of drug-induced liver injury

    Journal Articles

    Systems pharmacology modeling predicts delayed presentation and species differences in bile acid-mediated troglitazone hepatotoxicity.

    Journal Articles

    Mechanistic Modeling Reveals the Critical Knowledge Gaps in Bile Acid-Mediated DILI.

    Journal Articles

    Use of a systems model of drug-induced liver injury (DILIsym(®)) to elucidate the mechanistic differences between acetaminophen and its less-toxic isomer, AMAP, in mice.

    Journal Articles

    A mechanistic model of drug-induced liver injury AIDS the interpretation of elevated liver transaminase levels in a phase I clinical trial.

    Journal Articles

    Linking physiology to toxicity using DILIsym®, a mechanistic mathematical model of drug-induced liver injury.

    Journal Articles

    Modeling drug- and chemical-induced hepatotoxicity with systems biology approaches.

    Journal Articles

    An analysis of N-acetylcysteine treatment for acetaminophen overdose using a systems model of drug-induced liver injury.

    Journal Articles

    In vitro to in vivo extrapolation and species response comparisons for drug-induced liver injury (DILI) using DILIsym™: a mechanistic, mathematical model of DILI.

    Journal Articles

    Physiologically-Based Pharmacokinetic Modeling in Lead Optimization II: “Rational Bioavailability Design” by Global Sensitivity Analysis to Identify Properties Affecting Bioavailability.

    Journal Articles

    Physiologically-Based Pharmacokinetic Modeling in Lead Optimization I: Evaluation and Adaptation of GastroPlus to Predict Bioavailability of Medchem Series.

    Journal Articles

    Developing a mechanistic absorption model to predict the pharmacokinetics of immediate-release weak base drugs with a long Tmax by incorporating lysosomal trapping.

    Journal Articles

    Clinical Bioavailability of the Novel BACE1 Inhibitor Lanabecestat (AZD3293): Assessment of Tablet Formulations Versus an Oral Solution and the Impact of Gastric pH on Pharmacokinetics.

    Journal Articles

    Preparation and Evaluation of Progesterone Nanocrystals to Decrease Muscle Irritation and Improve Bioavailability.

    Journal Articles

    Intrinsic dissolution simulation of highly and poorly soluble drugs for BCS solubility classification.

    Journal Articles

    In vitro to in vivo extrapolation for high throughput prioritization and decision making.

    Journal Articles

    Prediction of intracellular exposure bridges the gap between target- and cell-based drug discovery.

    Journal Articles

    Substrate and method dependent inhibition of three ABC-transporters (MDR1, BCRP, and MRP2).

    Journal Articles

    Structural and conformational determinants of macrocycle cell permeability.

    Journal Articles

    Industry’s View on Using Quality Control, Biorelevant, and Clinically Relevant Dissolution Tests for Pharmaceutical Development, Registration, and Commercialization.

    Journal Articles

    Advances in experimental and mechanistic computational models to understand pulmonary exposure to inhaled drugs.

    Journal Articles

    Process optimization and in vivo performance of docetaxel loaded PHBV-TPGS therapeutic vesicles: A synergistic approach.

    Journal Articles

    Computer Simulation in Pharmacokinetic and Pharmacodynamic Studies.

    Journal Articles

    Software based approaches for drug designing and development: A systematic review on commonly used software and its applications.

    Journal Articles

    Ribociclib Bioavailability Is Not Affected by Gastric pH Changes or Food Intake: In Silico and Clinical Evaluations.

    Journal Articles

    Quantitative Systems Pharmacology Approach for Risk Assessment on Drug-Induced Proarrhythmic Effects with Physiologically Based Pharmacokinetic Model.

    Journal Articles

    Predictive Biopharmaceutics and Pharmacokinetics: Modeling and Simulation

    Journal Articles

    The solubility-permeability trade-off of progesterone with cyclodextrins under physiological conditions: Experimental observations and computer simulations

    Journal Articles

    Coupled in silico platform: Computational fluid dynamics (CFD) and physiologically-based pharmacokinetic (PBPK) modelling

    Journal Articles

    Combining “Bottom-up” and “Top-down” Approaches to Assess the Impact of Food and Gastric pH on Pictilisib (GDC-0941) Pharmacokinetics.

    Journal Articles

    Investigating Oral Absorption of Carbamazepine in Pediatric Populations.

    Journal Articles

    Effect of the pulmonary deposition and in vitro permeability on the prediction of plasma levels of inhaled budesonide formulation

    Journal Articles

    Biorelevant Dissolution Models for a Weak Base To Facilitate Formulation Development and Overcome Reduced Bioavailability Caused by Hypochlordyria or Achlorhydria.

    Journal Articles

    Investigating the state of physiologically based kinetic modelling practices and challenges associated with gaining regulatory acceptance of model applications.

    Journal Articles

    Looking to the future of drug-induced liver injury: an interview with Paul B Watkins

    Journal Articles

    An Intuitive Approach for Predicting Potential Human Health Risk with the Tox21 10k Library

    Journal Articles

    Population Pharmacokinetic and Pharmacodynamic Modeling of LY2510924 in Patients with Advanced Cancer.

    Journal Articles

    Prediction of efficacy for conversion from adjunctive therapy to monotherapy with eslicarbazepine acetate 800 mg once daily for partial-onset epilepsy.

    Journal Articles

    In Silico Absorption Analysis of Valacyclovir in Wildtype and Pept1 Knockout Mice Following Oral Dose Escalation

    Journal Articles

    Oral product input to the GI tract: GIS an oral product performance technology

    Journal Articles

    Calcium Phosphate Particles as Pulmonary Delivery System for Interferon-α in Mice

    Journal Articles

    In vitro–in vivo and pharmacokinetic evaluation of solid lipid nanoparticles of furosemide using Gastroplus™

    Journal Articles

    Synthesis, antioxidant, antifungal, molecular docking and ADMET studies of some thiazolyl hydrazones

    Journal Articles

    In silico prediction of skin metabolism and its implication in toxicity assessment

    Journal Articles

    Identification of impurities in macrolides by liquid chromatography–mass spectrometric detection and prediction of retention times of impurities by constructing quantitative structure–retention relationship (QSRR)

    Journal Articles

    Synthesis and pharmacodynamics of ibuprofen-1-acetoxyethyl ester

    Journal Articles

    Utility of Physiologically Based Pharmacokinetic Absorption Modeling to Predict the Impact of Salt-to-Base Conversion on Prasugrel HCl Product Bioequivalence in the Presence of Proton Pump Inhibitors

    Journal Articles

    Development of long-circulating docetaxel loaded poly (3-hydroxybutyrate-co-3-hydroxyvalerate) nanoparticles: optimization, pharmacokinetic, cytotoxicity and in vivo assessments

    Journal Articles

    Bio–relevant characterisation of lipidic formulations and prediction of in vivo exposure

    Journal Articles

    Applications of Mechanistic Modeling and Simulations in Compound and Dosage Forms Selections

    Journal Articles

    Food effects in paediatric medicines development for products Co-administered with food

    Journal Articles

    A cross-species translational pharmacokinetic-pharmacodynamic evaluation of core bodytemperature reduction by the TRPM8 blocker PF-05105679.

    Journal Articles

    Comparison of oral absorption properties among different bisphosphonates by using a newly developed physiologically based pharmacokinetic model.

    Journal Articles

    A strategy for early risk predictions of clinical drug-drug interactions involving the GastroPlusTM DDI module for time-dependent CYP inhibitors.

    Journal Articles

    Lipophilic salts of poorly soluble compounds to enable high-dose lipidic SEDDS formulations in drug discovery.

    Journal Articles

    Studies on Core-Shell Nanocapsules of Felodipine: In Vitro-In Vivo Evaluations.

    Journal Articles

    In vitro and in vivo evaluation of gastro-retentive carvedilol loaded chitosan beads using GastroPlus™.

    Journal Articles

    Prediction of Losartan Active Carboxylic Acid Metabolite Exposure Following Losartan Administration Using Static and Physiologically-Based Pharmacokinetic Models.

    Journal Articles

    Development and qualification of physiologically based pharmacokinetic models for drugs with atypical distribution behavior: A desipramine case study.

    Journal Articles

    Integrating in vitro, modeling, and in vivo approaches to investigate warfarin bioequivalence

    Journal Articles

    Identification and characterisation of a salt form of Danirixin with reduced pharmacokinetic variability in patient populations

    Journal Articles

    Food Effect on Oral Bioavailability: Old and New Questions

    Journal Articles

    The impact of reduced gastric acid secretion on dissolution of salts of weak bases in the fasted upper gastrointestinal lumen: Data in biorelevant media and in human aspirates.

    Journal Articles

    Synthesis, spectral characterization, crystal structure, cytotoxicity and apoptosis—Inducing activity of two derivatives of 2-hydroxy-1,4-naphthaquinone

    Journal Articles

    The impact of supersaturation level for oral absorption of BCS class IIb drugs, dipyridamole and ketoconazole, using in vivo predictive dissolution system: Gastrointestinal Simulator (GIS)

    Journal Articles

    Mechanistic prediction of food effects for Compound A tablet using PBPK model

    Journal Articles

    Characterising Drug Release from Immediate-Release Formulations of a Poorly Soluble Compound, Basmisanil, Through Absorption Modelling and Dissolution Testing

    Journal Articles

    Identification, characterization and in silico ADMET prediction of Roflumilast degradation products

    Journal Articles

    Mechanistic Modeling And Hepatic Biomarker Data From Ggf2 (Cimaglermin Alfa)-Treated Subjects In Phase 1 Clincial Trials Suggest Low Likelihood Of Progressive Liver Injury

    Journal Articles

    Mechanistic investigation of the negative food effect of modified release zolpidem

    Journal Articles

    Exploring Canine – Human Differences in Product Performance. Part II: Use of Modeling and Simulation to Explore the Impact of Formulation on Ciprofloxacin In Vivo Absorption and Dissolution in Dogs

    Journal Articles

    Intracellular drug bioavailability: a new predictor of system dependent drug disposition

    Journal Articles

    Mechanistic understanding of the effect of renal impairment on metformin oral absorption using computer simulations

    Journal Articles

    Identification of novel TACE inhibitors compatible with topical application

    Journal Articles

    Food effect: The combined effect of media pH and viscosity on the gastrointestinal absorption of ciprofloxacin tablet

    Journal Articles

    Influence of different proton pump inhibitors on the pharmacokinetics of voriconazole

    Journal Articles

    Progress in Prediction and Interpretation of Clinically Relevant Metabolic Drug-Drug Interactions: a Minireview Illustrating Recent Developments and Current Opportunities

    Journal Articles

    Extension of the dissolution-precipitation model for kinetic elucidation of solvent-mediated polymorphic transformations

    Journal Articles

    In vitro dissolution models for the prediction of in vivo performance of an oral mesoporous silica formulation

    Journal Articles

    Population Pharmacokinetic Modeling of Armodafinil and Its Major Metabolites

    Journal Articles

    Pharmacokinetics of Tedizolid in Obese and Nonobese Subjects

    Journal Articles

    Network pharmacology-based identification of key pharmacological pathways of Yin–Huang–Qing–Fei capsule acting on chronic bronchitis

    Journal Articles

    Indole-fused benzooxazepines: a new structural class of anticancer agents

    Journal Articles

    Allosteric inhibition of topoisomerase I by pinostrobin: Molecular docking, spectroscopic and topoisomerase I activity studies

    Journal Articles

    A Staged Approach to Pharmaceutical Dissolution Testing

    Journal Articles

    Biopharmaceutics data management system for anonymised data sharing and curation: First application with orbito IMI project

    Journal Articles

    Physiologically Based Pharmacokinetic (PBPK) Modeling of Pharmaceutical Nanoparticles

    Journal Articles

    Exploring and validating physicochemical properties of mangiferin through GastroPlus® software

    Journal Articles

    In silico-in vitro-in vivo studies of experimentally designed carvedilol loaded silk fibroin-casein nanoparticles using physiological based pharmacokinetic model

    Journal Articles

    Discovery of N-(pyridin-4-yl)-1,5-naphthyridin-2-amines as potential tau pathology PET tracers for Alzheimer’s Disease.

    Journal Articles

    Quantitative analysis of lab-to-lab variability in Caco-2 permeability assays

    Journal Articles

    Prediction of pharmacokinetics and drug-drug interaction potential using physiologically based pharmacokinetic (PBPK) modeling approach: A case study of caffeine and ciprofloxacin

    Journal Articles

    Report from EMA Workshop on Qualification and Reporting of Physiologically‐based Pharmacokinetic (PBPK) Modelling and Simulation

    Journal Articles

    In Vitro Evaluation of Absorption Characteristics of Peramivir for Oral Delivery

    Journal Articles

    In vitro dissolution models for the prediction of in vivo performance of an oral mesoporous silica formulation

    Journal Articles

    Discovery of N-(pyridin-4-yl)-1,5-naphthyridin-2-amines as potential tau pathology PET tracers for Alzheimer’s Disease.

    Journal Articles

    Forecasting oral absorption across biopharmaceutics classification system classes with physiologically based pharmacokinetic models

    Journal Articles

    Advancing pharmaceutical quality: An overview of science and research in the U.S. FDA’s Office of Pharmaceutical Quality

    Journal Articles

    A comparison of commercially available software for the prediction of partition coefficient

    Journal Articles

    IMI – Oral biopharmaceutics tools project – Evaluation of bottom-up PBPK prediction success part 2: An introduction to the simulation exercise and overview of results

    Journal Articles

    In vitro-in vivo correlations: general concepts, methodologies and regulatory applications

    Journal Articles

    Design, Synthesis, and Biological Evaluation of Novel PARP-1 Inhibitors Based on a 1H-Thieno[3,4-d] Imidazole-4-Carboxamide Scaffold

    Journal Articles

    Modeling ADMET

    Journal Articles

    In Silico Models for Acute Systemic Toxicity

    Journal Articles

    Intracellular unbound drug concentrations: methodology and application for understanding cellular drug exposure.

    Journal Articles

    IMI – oral biopharmaceutics tools project – evaluation of bottom-up PBPK prediction success part 1: Characterisation of the OrBiTo database of compounds

    Journal Articles

    Predicting Exposure After Oral Inhalation of the Selective Glucocorticoid Receptor Modulator, AZD5423, Based on Dose, Deposition Pattern, and Mechanistic Modeling of Pulmonary Disposition

    Journal Articles

    In vitro and in silico characterisation of Tacrolimus released under biorelevant conditions

    Journal Articles

    Application of Physiologically Based Absorption Modeling to Characterize the Pharmacokinetic Profiles of Oral Extended Release Methylphenidate Products in Adults

    Journal Articles

    PEGylated cyclodextrins as novel siRNA nanosystems: Correlations between polyethylene glycol length and nanoparticle stability

    Journal Articles

    Informing the Human Plasma Protein Binding of Environmental Chemicals by Machine Learning in the Pharmaceutical Space: Applicability Domain and Limits of Predictability

    Journal Articles

    IMI – Oral biopharmaceutics tools project – Evaluation of bottom-up PBPK prediction success part 3: Identifying gaps in system parameters by analysing In Silico performance across different compound classes

    Journal Articles

    In vitro–in vivo–in silico simulation studies of anti-tubercular drugs doped with a self nanoemulsifying drug delivery system

    Journal Articles

    Comparing Dog and Human Intestinal Fluids: Implications on Solubility and Biopharmaceutical Risk Assessment

    Journal Articles

    Utilizing In Vitro Dissolution-Permeation Chamber for the Quantitative Prediction of pH-Dependent Drug-Drug Interactions with Acid-Reducing Agents: a Comparison with Physiologically Based Pharmacokinetic Modeling

    Journal Articles

    An in vitro and in silico study of the impact of engineered surface modifications on drug detachment from model carriers

    Journal Articles

    In vitro and in silico investigation of electrospun terbinafine hydrochloride-loaded buccal nanofibrous sheets

    Journal Articles

    The Prediction of the Relative Importance of CYP3A/P-gp to the Non-linear Intestinal Absorption of Drugs by Advanced Compartmental Absorption and Transit (ACAT) Model

    Journal Articles

    Prediction of Estrogenic Bioactivity of Environmental Chemical Metabolites.

    Journal Articles

    Ingenol Disoxate: A Novel 4-Isoxazolecarboxylate Ester of Ingenol with Improved Properties for Treatment of Actinic Keratosis and Other Non-Melanoma Skin Cancers.

    Journal Articles

    Using Physiologically Based Pharmacokinetic (PBPK) Modeling to Evaluate the Impact of Pharmaceutical Excipients on Oral Drug Absorption: Sensitivity Analyses

    Journal Articles

    Metabolism of Carfentanil, an Ultra-Potent Opioid, in Human Liver Microsomes and Human Hepatocytes by High-Resolution Mass Spectrometry.

    Journal Articles

    Biodegradation and detoxification of naphthenic acids in oil sands process affected waters.

    Journal Articles

    Rapid Experimental and Computational Determination of Phenethylamine Drug Analogue Lipophilicity.

    Journal Articles

    An Agent-Based Approach to Dynamically Represent the Pharmacokinetic Properties of Baicalein.

    Journal Articles

    Homology modeling and virtual screening for inhibitors of lipid kinase PI (4) K from Plasmodium.

    Journal Articles

    Prediction of CNS occupancy of dopamine D2 receptor based on systemic exposure and in vitro experiments.

    Journal Articles

    Computer Aided Drug Discovery (Structure-based and ligand-based design).

    Journal Articles

    Consensus of classification trees for skin sensitisation hazard prediction.

    Journal Articles

    Characterization of Pharmacokinetics in the Göttingen Minipig with Reference Human Drugs: An In Vitro and In Vivo Approach

    Journal Articles

    Development of In Vitro In Vivo Correlation Models for Clopidogrel Tablets to Describe Administration Under Fasting and Fed Conditions

    Journal Articles

    Physiologically Based Absorption Modeling to Explore the Impact of Food and Gastric pH Changes on the Pharmacokinetics of Alectinib.

    Journal Articles

    Advanced research technology for discovery of new effective compounds from Chinese herbal medicine and their molecular targets.

    Journal Articles

    Synthesis and structure-activity relationship study of tacrine-based pyrano[2,3-c]pyrazoles targeting AChE/BuChE and 15-LOX.

    Journal Articles

    Exploring the Feasibility of Biowaiver Extension of BCS Class III Drugs with Site-Specific Absorption Using Gastrointestinal Simulation Technology

    Journal Articles

    Physiologically Based Absorption Modeling to Explore the Impact of Food and Gastric pH Changes on the Pharmacokinetics of Alectinib

    Journal Articles

    A Physiologically Based Pharmacokinetic Model for Ganciclovir and Its Prodrug Valganciclovir in Adults and Children

    Journal Articles

    Physiologically Based Absorption Modeling for Amorphous Solid Dispersion Formulations

    Journal Articles

    Justification of drug product dissolution rate and drug substance particle size specifications based on absorption PBPK modelling for lesinurad immediate release tablets

    Journal Articles

    Descriptors and their selection methods in QSAR analysis: paradigm for drug design

    Journal Articles

    Physiologically Based Absorption Modeling to Design Extended-Release Clinical Products for an Ester Prodrug

    Journal Articles

    Design, Synthesis and Biological Evaluation of Novel Benzothiazole Derivatives as Selective PI3Kß Inhibitors.

    Journal Articles

    Folate-targeted amphiphilic cyclodextrin.siRNA nanoparticles for prostate cancer therapy exhibit PSMA mediated uptake, therapeutic gene silencing in vitro and prolonged circulation in vivo

    Journal Articles

    Predicting ADME Properties of Chemicals

    Journal Articles

    Discovery of a Potential HER2 Inhibitor from Natural Products for the Treatment of HER2-Positive Breast Cancer.

    Journal Articles

    Gastrointestinal behavior and ADME phenomena: II. In silico simulation

    Journal Articles

    High-throughput virtual screening and quantum mechanics approach to develop imipramine analogues as leads against trypanothione reductase of leishmania

    Journal Articles

    PBPK modeling and simulation in drug research and development

    Journal Articles

    In Silico Prediction of Chemically Induced Mutagenicity: How to Use QSAR Models and Interpret Their Results

    Journal Articles

    Evaluation of the GastroPlus™ Advanced Compartmental and Transit (ACAT) Model in Early Discovery

    Journal Articles

    Use of physiologically relevant biopharmaceutics tools within the pharmaceutical industry and in regulatory sciences: Where are we now and what are the gaps

    Journal Articles

    Pore blocking: An innovative formulation strategy for the design of alcohol resistant multi-particulate dosage forms

    Journal Articles

    Comparative human in-vivo study of an immediate release tablet over-encapsulated by gelatin and hydroxypropyl methyl cellulose capsules – impact of dissolution rate on bioequivalence

    Journal Articles

    In vivo in silico pharmacokinetic simulation studies of carvedilol-loaded nanocapsules using GastroPlus™

    Journal Articles

    High throughput virtual screening and in silico ADMET analysis for rapid and efficient identification of potential PAP248-286 aggregation inhibitors as anti-HIV agents

    Journal Articles

    Synthesis and Preclinical Evaluation of Sulfonamido based [11C-Carbonyl]-Carbamates and Ureas for Imaging Monoacylglycerol Lipase

    Journal Articles

    BDDCS, the Rule of 5 and drugability

    Journal Articles

    Impact of curcumin on the pharmacokinetics of rosuvastatin in rats and dogs based on the conjugated metabolites

    Journal Articles

    The spring alpha-helix coordinates multiple modes of HCV NS3 helicase action

    Journal Articles

    Toward Biopredictive Dissolution for Enteric Coated Dosage Forms

    Journal Articles

    In silico screening of novel inhibitors of M17 Leucine Amino Peptidase (LAP) of Plasmodium vivax as therapeutic candidate

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    In Vitro Characterization of Axitinib Interactions with Human Efflux and Hepatic Uptake Transporters. Implications for Disposition and Drug Interactions

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    Investigation of clinical pharmacokinetic variability of an opioid antagonist through physiologically based absorption modeling

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    In Silico Prediction of Ionization

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    Physiologically based pharmacokinetic and pharmacodynamic modeling of an antagonist (SM-406/AT-406) of multiple inhibitor of apoptosis proteins (IAPs) in a mouse xenograft model of human breast cancer

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    Clinical Pharmacokinetics of Buffered Propranolol Sublingual Tablet (Promptol™)—Application of a New “Physiologically Based” Model to Assess Absorption and Disposition

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    Evaluation and Optimisation of Current Milrinone Prescribing for the Treatment and Prevention of Low Cardiac Output Syndrome in Paediatric Patients After Open Heart Surgery Using a Physiology-Based Pharmacokinetic Drug-Disease Model

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    Dendritic Cell Immunoreceptor Is a New Target for Anti-AIDS Drug Development: Identification of DCIR/HIV-1 Inhibitors

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    Compartmental absorption modeling and site of absorption studies to determine feasibility of an extended-release formulation of an HIV-1 attachment inhibitor phosphate ester prodrug

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    Application of Target-Mediated Drug Disposition Model to Small Molecule Heat Shock Protein 90 Inhibitors

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    Similarity-based virtual screening for microtubule stabilizers reveals novel antimitotic scaffold

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    In silico modeling to predict drug-induced phospholipidosis

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    Single-Dose Safety, Tolerability, and Pharmacokinetics of the Antibiotic GSK1322322, a Novel Peptide Deformylase Inhibitor

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    Interaction of Silymarin Flavonolignans with Organic Anion-Transporting Polypeptides

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    Predicting Pharmacokinetic Profiles Using In Silico Derived Parameters

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    In vitro to in vivo extrapolation and physiologically based modeling of cytochrome P450 mediated metabolism in beagle dog gut wall and liver

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    Validation of quantitative structure–activity relationship models to predict water-solubility of organic compounds

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    Interactions of laulimalide, peloruside, and their derivatives with the isoforms of ß-tubulin

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    Docking and in silico ADMET studies of noraristeromycin, curcumin and its derivatives with Plasmodium falciparum SAH hydrolase: A molecular drug target against malaria

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    A Computational Drug-Target Network for Yuanhu Zhitong Prescription

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    Optimizing Solubility and Permeability of a Biopharmaceutics Classification System (BCS) Class 4 Antibiotic Drug using Lipophilic Fragments Disturbing the Crystal Lattice

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    Interaction of Silymarin Flavonolignans with Organic Anion Transporting Polypeptides (OATPs)

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    Three-Dimensional Quantitative Structure–Activity Relationship Analysis of Inhibitors of Human and Rat Cytochrome P4503A Enzymes

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    Use of In Vitro-In Vivo Correlation to Predict the Pharmacokinetics of Several Products Containing a BCS Class 1 Drug in Extended Release Matrices

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    Case Studies for Practical Food Effect Assessments across BCS/BDDCS Class Compounds using In Silico, In Vitro, and Preclinical In Vivo Data

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    Modeling and simulation of the effect of proton pump inhibitors on magnesium homeostasis: part I. oral absorption of magnesium

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    Nilotinib preclinical pharmacokinetics and practical application toward clinical projections of oral absorption and systemic availability

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    A Computational Drug-Target Network for Yuanhu Zhitong Prescription

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    Virtual Screening and Biological Evaluation of Inhibitors Targeting the XPA-ERCC1 Interaction

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    Computational Prediction of CNS Drug Exposure Based on a Novel In Vivo Dataset

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    Simulation of the pharmacokinetics of bisoprolol in healthy adults and patients with impaired renal function using whole-body physiologically based pharmacokinetic modeling

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    Toxicological considerations of acetylcholinesterase reactivators

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    Integrated Pharmacokinetic-Driven Approach to Screen Candidate Anticancer Drugs for Brain Tumor Chemotherapy

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    Nilotinib preclinical pharmacokinetics and practical application toward clinical projections of oral absorption and systemic availability

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    Classification of Inhibitors of Hepatic Organic Anion Transporting Polypeptides (OATPs): Influence of Protein Expression on Drug- Drug Interactions

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    In silico prediction of drug dissolution and absorption with variation in intestinal pH for BCS class II weak acid drugs: ibuprofen and ketoprofen

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    Pharmacokinetics and Pharmacodynamics of Phase II Drug Metabolizing / Antioxidant Enzymes Gene Response by Anti-cancer Agent Sulforaphane in Rat Lymphocytes

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    Parameters for pyrethroid insecticide QSAR and PBPK/PD models for human risk assessment

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    Dynamic Change of Heme Environment in Soluble Guanylate Cyclase and Complexation of NO-Independent Drug Agents with H-NOX Domain

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    Simulation of the pharmacokinetics of bisoprolol in healthy adults and patients with impaired renal function using whole-body physiologically based pharmacokinetic modeling

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    Application of PBPK modeling to predict human intestinal metabolism of CYP3A substrates – An evaluation and case study using GastroPlus™

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    Predicting feasibility and characterizing performance of extended-release formulations using physiologically based pharmacokinetic modeling

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    The Use of Modeling Tools to Drive Efficient Oral Product Design

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    Preclinical Assessment of the Absorption and Disposition of the Phosphatidylinositol 3-Kinase/Mammalian Target of Rapamycin Inhibitor GDC-0980 and Prediction of Its Pharmacokinetics and Efficacy in Human

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    Comparison of in vitro–in vivo release of Risperdal® Consta® microspheres

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    Regioselective oxidation of phospho-NSAIDs by human cytochrome P450 and flavin monooxygenase isoforms: implications for their pharmacokinetic properties and safety

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    Parameters for pyrethroid insecticide QSAR and PBPK/PD models for human risk assessment

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    Prediction of acute mammalian toxicity using QSAR methods: a case study of sulfur mustard and its breakdown products

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    Developing In Vitro–In Vivo Correlation of Risperidone Immediate Release Tablet

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    Novel physiologically based pharmacokinetic modeling of patupilone for human pharmacokinetic predictions

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    Ethanol Effects on Apparent Solubility of Poorly Soluble Drugs in Simulated Intestinal Fluid

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    Biowaiver approach for biopharmaceutics classification system class 3 compound metformin hydrochloride using in silico modeling

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    Predicted toxicity of naphthenic acids present in oil sands process-affected waters to a range of environmental and human endpoints

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    Developability assessment of clinical drug products with maximum absorbable doses

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    In Silico Modeling for the Nonlinear Absorption Kinetics of UK-343,664: A P-gp and CYP3A4 Substrate

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    Provisional Biopharmaceutical Classification of Some Common Herbs Used in Western Medicine

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    Circadian Variations in Exsorptive Transport: In Situ Intestinal Perfusion Data and In Vivo Relevance

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    Lions and tigers and bears, oh my! Three barriers to progress in computer-aided molecular design

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    Effect of gastric pH on the pharmacokinetics of a BCS Class II compound in dogs: Utilization of an artificial stomach and duodenum dissolution model and GastroPlus™ simulations to predict absorption.

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    Application of PBPK modelling in drug discovery and development at Pfizer.

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    The role of predictive biopharmaceutical modeling and simulation in drug development and regulatory evaluation.

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    Development of a physiologically based model for oseltamivir and simulation of pharmacokinetics in neonates and infants.

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    Pre-clinical and clinical pharmacokinetics of PF-02413873, a non-steroidal progesterone receptor antagonist.

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    In Vitro and In Silico Strategies to Identify OATP1B1 Inhibitors and Predict Clinical Drug–Drug Interactions

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    The Application of Physiologically Based Pharmacokinetic Modelling to Understanding the Clinical Pharmacokinetics of UK-369,003.

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    Physiological modeling and assessments of regional drug bioavailability of danoprevir to determine whether a controlled release formulation is feasible.

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    Simulation of human intravenous and oral pharmacokinetics of 21 diverse compounds using physiologically based pharmacokinetic modelling.

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    Black tea improves attention and self-reported alertness.

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    Utility of Physiologically Based Absorption Modeling in Implementing Quality by Design in Drug Development.

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    In Vitro-In Vivo Correlation for Gliclazide Immediate-Release Tablets Based on Mechanistic Absorption Simulation.

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    Prediction of Oral Pharmacokinetics of cMet Kinase Inhibitors in Humans: Physiologically Based Pharmacokinetic Model versus Traditional One Compartment Model.

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    Pharmacokinetics of dietary cancer chemopreventive compound dibenzoylmethane in rats and the impact of nanoemulsion and genetic knockout of Nrf2 on its disposition

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    Trends in kinase selectivity: insights for target class-focused library screening

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    Use of structure-activity landscape index curves and curve integrals to evaluate the performance of multiple machine learning prediction models

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    Dissolution modeling of bead formulations and predictions of bioequivalence for a highly soluble, highly permeable drug.

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    The biowaivers extension for BCS Class III drugs: the effect of dissolution rate on on the bioequivalence of BCS Class III IR drugs predicted by computer simulation.

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    In Silico Classification of Major Clearance Pathways of Drugs with Their Physiochemical Parameters

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    Selection of oral bioavailability enhancing formulations during drug discovery

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    A pH-Dilution Method for Estimation of Biorelevant Drug Solubility along the Gastrointestinal Tract: Application to Physiologically Based Pharmacokinetic Modeling.

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    Quantitative Prediction of Regioselectivity Toward Cytochrome P450/3A4 Using Machine Learning Approaches

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    Prediction of pharmacokinetic profile of valsartan in human based on in vitro uptake transport data.

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    Optimizing the Performance of In Silico ADMET General Models According to Local Requirements: MARS Approach. Solubility Estimations As Case Study

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    In Silico Prediction of Aqueous Solubility: The Solubility Challenge

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    Practical Anticipation of Human Efficacious Doses and Pharmacokinetics Using In Vitro and Preclinical In Vivo Data.

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    The use of gastrointestinal intubation studies for controlled release development.

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    Predicting pKa

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    Role of physiological intestinal water in oral absorption.

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    Prediction of modified release pharmacokinetics and pharmacodynamics from in vitro, immediate release, and intravenous data.

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    Simulations of the nonlinear dose dependence for substrates of influx and efflux transporters in the human intestine.

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    An investigation into the importance of “Very Rapid Dissolution” criteria for drug bioequivalence demonstration using gastrointestinal simulation technology.

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    Computer simulations using GastroPlus to justify a biowaiver for etoricoxib solid oral drug products.

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    Predicting pharmacokinetics of drugs using physiologically based modeling – application to food effects.

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    Modelling and PBPK simulation in drug discovery.

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    Toward an In Vivo Dissolution Methodology: A Comparison of Phosphate and Bicarbonate Buffers

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    Busting the Black Box Myth: Designing Out Unwanted ADMET Properties with Machine Learning Approaches

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    Justification of biowaiver for carbamazepine, a low soluble high permeable compound, in solid dosage forms based on IVIVC and gastrointestinal simulation.

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    Analysis of Risk Factors in Human Bioequivalence Study That Incur Bioinequivalence of Oral Drug Products

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    Understanding the effect of API properties on bioavailability through absorption modeling.

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    Structural Requirements for Drug Inhibition of the Liver Specific Human Organic Cation Transport Protein 1

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    Physicochemical characterization of five glyburide powders: a BCS based approach to predict oral absorption.

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    Calculation of molecular lipophilicity: State-of-the-art and comparison of log P methods on more than 96,000 compounds

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    Physicochemical properties of the nucleoside prodrug R1626 leading to high oral bioavailability.

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    Pre-clinical pharmacokinetics of UK-453,061, a novel non-nucleoside reverse transcriptase inhibitor (NNRTI), and use of in silico physiologically based prediction tools to predict the oral pharmacokinetics of UK-453,061 in man.

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    Dynamic dissolution testing to establish In Vitro / In Vivo Correlations for montelukast sodium, a poorly soluble drug.

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    Applications of physiologically based absorption models in drug discovery and development.

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    Application of gastrointestinal simulation for extensions for biowaivers of highly permeable compounds.

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    Novel Hierarchical Classification and Visualization Method for Multiobjective Optimization of Drug Properties: Application to Structure-Activity Relationship Analysis of Cytochrome P450 Metabolism

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    A critical evaluation of fasted state simulating gastric fluid (FaSSGF) that contains sodium lauryl sulfate and proposal of a modified recipe.

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    Property-based logP prediction

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    Prediction of human pharmacokinetics using physiologically based modeling: a retrospective analysis of 26 clinically tested drugs.

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    Targeting Plague Virulence Factors: A Combined Machine Learning Method and Multiple Conformational Virtual Screening for the Discovery of Yersinia Protein Kinase A Inhibitors

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    The prediction of drug metabolism, tissue distribution, and bioavailability of 50 structurally diverse compounds in rat using mechanism-based absorption, distribution, and metabolism prediction tools

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    The prediction of drug metabolism, tissue distribution, and bioavailability of 50 structurally diverse compounds in rat using mechanism-based absorption, distribution, and metabolism prediction tools.

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    In silico prediction of ionization

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    Biorelevant dissolution media as a predictive tool for glyburide a class II drug.

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    In silico modeling of nonlinear drug absorption for the P-gp substrate talinolol and of consequences for the resulting pharmacodynamic effect.

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    In silico prediction of aqueous solubility

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    NIPALSTREE: A new hierarchical clustering approach for large compound libraries and its application to virtual screening

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    Are target-family-privileged substructures truly privileged?

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    A strategy for preclinical formulation development using GastroPlus™ as pharmacokinetic simulation tool and a statistical screening design applied to a dog study.

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    Assessing the scaffold diversity of screening libraries

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    An evaluation of the utility of physiologically based models of pharmacokinetics in early drug discovery.

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    Application of full physiological models for pharmaceutical drug candidate selection and extrapolation of pharmacokinetics to man.

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    Classifying kinase inhibitor-likeness by using machine-learning

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    Regional intestinal absorption and biliary excretion of fluvastatin in the rat: possible involvement of mrp2.

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    Development of clinical dosage forms for a poorly water soluble drug I: application of polyethylene glycol-polysorbate 80 solid dispersion carrier system.

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    Simulation of absorption, metabolism, and bioavailability.

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    Solubility prediction by recursive partitioning

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    Correlation between the physicochemical property of some nonsteroidal anti-inflammatory drugs and changes in adenosine triphosphate, glutathione and hemoglobin in rat erythrocytes

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    Composite solubility versus pH profile and its role in intestinal absorption prediction.

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    Rule extraction from a mutagenicity data set using adaptively grown phylogenetic-like trees

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    Analysis of large screening data sets via adaptively grown phylogenetic-like trees

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    Data analysis of high-throughput screening results: application of multidomain clustering to the NCI anti-HIV data set

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    Predicting the impact of physiological and biochemical processes on oral drug bioavailability.

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    Ties in proximity and clustering compounds

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    Results of a new classification algorithm combining K nearest neighbors and recursive partitioning