In silico pharmacokinetic (PK) simulations are now routinely incorporated into drug development workflows, especially in the later stages.
HTPK: Conducting PK modeling and simulations at high speed
HTPK lightens the burden of collecting and preparing input variables for full blown PK simulations by using structure-based predictions.
Using in-silico Models to Integrate in-vitro Data to Support Virtual Trials for Cost Effective Drug Development
PBPK models allow incorporating different types of in vitro measurements into single platform to account for all processes affecting drug’s absorption, distribution and elimination.
Integration of Precipitation Kinetics From an In vitro, Multicompartment Transfer System and Mechanistic Oral Absorption Modeling for Pharmacokinetic Prediction of Weakly Basic Drugs
Solubility, dissolution, and precipitation in the gastrointestinal tract can be critical for the oral bioavailability of weakly basic drugs.
Application of a Dynamic Fluid & pH Model to Simulate Intraluminal and Systemic Concentrations of a Weak Base in GastroPlus™
The application of preclinical in vitro and in silico models can help formulation scientists to predict the in vivo performance of a drug in an early stage of oral drug product development.
In Silico Simulation of Dissolution Profiles for Development of Extended-Release Doxazosin Tablets
Developing extended-release (ER) formulations with appropriate release characteristics can be challenging for formulation scientists.
Can Bile Salt Export Pump Inhibition Testing in Drug Discovery and Development Reduce Liver Injury Risk? An International Transporter Consortium Perspective
Bile salt export pump (BSEP) inhibition has emerged as an important mechanism that may contribute to the initiation of human drug-induced liver injury (DILI).
Molecular Drivers of Crystallization Kinetics for Drugs in Supersaturated Aqueous Solutions
In this study, we explore molecular properties of importance in solution-mediated crystallization occurring in supersaturated aqueous drug solutions.
Using Quantitative Systems Toxicology to Investigate Observed Species Differences in CKA-Mediated Hepatotoxicity
CKA, a chemokine receptor antagonist intended for treating inflammatory conditions, produced dose-dependent hepatotoxicity in rats but advanced into the clinic where single doses of CKA up to 600 mg appeared safe in humans.
Drug discovery and computational strategies in the multitarget drugs era
The pharmaceutical industry is increasingly joining chemoinformatics in the search for the development of new drugs to be used in the treatment of diseases.
Nonclinical pharmacokinetics and in vitro metabolism of H3B-6545, a novel selective ERα covalent antagonist (SERCA)
H3B-6545, a novel selective estrogen receptor (ER)α covalent antagonist (SERCA) which inactivates both wild-type and mutant ERα, is in clinical development for the treatment of metastatic breast cancer.
Second generation of diazachrysenes: Protection of Ebola virus infected mice and mechanism of action
Ebola virus (EBOV) causes a deadly hemorrhagic fever in humans and non-human primates.
Synthesis, Molecular Docking, and Antimycotic Evaluation of Some 3-Acyl Imidazo[1,2-a]pyrimidines
A series of 3-benzoyl imidazo[1,2-a]pyrimidines, obtained from N-heteroarylformamidines in good yields, was tested in silico and in vitro for binding and inhibition of seven Candida species...
Applying GastroPlus Modeling Establish Level A IVIVCs Waive Biostudies
Bioavailability/bioequivalence (BA/BE) evaluation by employing in vitro dissolution/release data and clinically relevant specification is required by the regulators. For BCS 1/BCS 3 drugs formulated as immediate release (IR) oral dosage forms, a BCS-based biowaiver may be granted based on the in vitro dissolution profiles generated across the physiologically relevant pH range. For drugs/formulations with dissolution/release limited/controlled absorption, establishing Level A in vitro – in vivo correlations (IVIVCs) can be applied and further utilized to assess whether BA/BE is recommended.
Application of in silico Tools in Clinical Practice using Ketoconazole as a Model Drug
Hypochlorhydria is a condition where the production of hydrochloric acid in the stomach is decreased. As a result, the intragastric pH is elevated.
Prediction of ARA/PPI Drug-Drug Interactions at the Drug Discovery and Development Interface
Advances in understanding of human disease has prompted the Food and Drug Administration to classify certain molecules as “break-through therapies”, providing an accelerated review...
ETCM: an encyclopaedia of traditional Chinese medicine
Traditional Chinese medicine (TCM) is not only an effective solution for primary health care, but also a great resource for drug innovation and discovery.
Data Standards for Model-Informed Drug Development: an ISoP Initiative
Analysis datasets are fundamental components of pharmacometric analyses and their quality and readiness highly correlate with
Evaluation of Potential Carcinogenicity of Organic Chemicals in Synthetic Turf Crumb Rubber
Currently, there are >11,000 synthetic turf athletic fields in the United States and >13,000 in Europe. Concerns have been raised about exposure to carcinogenic chemicals resulting from...
Simulations Plus Announces Quarterly Cash Dividend of $0.06 per Share
Simulations Plus announced today that is board of directors has declared a cash dividend of $0.06 per share, to be distributed on Nov. 8, 2018.