Novel physiologically based pharmacokinetic modeling of patupilone for human pharmacokinetic predictions

Novel physiologically based pharmacokinetic modeling of patupilone for human pharmacokinetic predictions

Authors: Xia B, Heimbach T, Lin T, He H, Wang Y, Tan E
Publication: Cancer Chemother Pharmacol
Keywords: animals, antineoplastic agents, autoradiography, biological models, epothilones, humans, liver microsomes, metabolism, rats
Software: GastroPlus®

Patupilone (EPO906) is a novel potent microtubule stabilizer, which has been evaluated for cancer treatment. A novel physiologically based pharmacokinetics (PBPK) model was developed...

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

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

Authors: Karlgren M, Vildhede A, Norinder U, Wisniewski JR, Kimoto E, Lai Y, Haglund U, Artursson P
Publication: J Med Chem
Keywords: atorvastatin calcium, biological transport, drug interaction, estradiol, estrone, HEK293 cells, heptanoic acids, humans, in vitro techniques, liver metabolism, molecular models, organic anion transporters, pharmacokinetics, protein isoforms, pyrroles, structure−activity relationships (SAR)
Software: ADMET Predictor®

The hepatic organic anion transporting polypeptides (OATPs) influence the pharmacokinetics of several drug classes and are involved in many clinical drug-drug interactions.

Clinical outcome in patients receiving systemic therapy for metastatic sarcomatoid renal cell carcinoma: a retrospective analysis

Clinical outcome in patients receiving systemic therapy for metastatic sarcomatoid renal cell carcinoma: a retrospective analysis

Authors: Pal SK, Jones JO, Carmichael C, Saikia J, Hsu J, Liu X, Figlin RA, Twardowski P, Lau C
Publication: Urol Oncol
Keywords: chemotherapy, response, Sarcomatoid renal cell carcinoma, Sorafenib; Sunitinib, Survival, Targeted therapy

Objectives: Sarcomatoid metastatic renal cell carcinoma (mRCC) represents an aggressive subset of disease, and a definitive therapeutic strategy is lacking. We seek to define...

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

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

Authors: Scarlett AG, West CE, Jones D, Galloway TS, Rowland SJ
Publication: Sci Total Environ
Keywords: animals, carboxylic acids, carcinogens, cyprinidae, cytochrome, endocrine disruptors, extraction and processing Industry, humans, lethal dose 50, metabolism, mice, rats, structure−activity relationships (SAR), Toxicity, water pollutants
Software: ADMET Predictor®

Naphthenic acids (NAs) are considered to be a major toxic component of oil sands process-affected waters (OSPW) and are also widely used for industrial processes.

Developability assessment of clinical drug products with maximum absorbable doses

Developability assessment of clinical drug products with maximum absorbable doses

Authors: Ding X, Rose JP, Van Gelder J
Publication: Int J Pharm
Keywords: area under curve, artificial intelligence, chromatography, computer simulation, drug design, high pressure liquid, intestinal absorption, oral administration, particle size, permeability, pharmaceutical chemistry, pharmaceutical preparations, solubility, spectrophotometry
Software: GastroPlus®

Maximum absorbable dose refers to the maximum amount of an orally administered drug that can be absorbed in the gastrointestinal tract.

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

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

Authors: Crison JR, Timmins P, Keung A, Upreti VV, Boulton DW, Scheer BJ
Publication: J Pharm Sci
Keywords: area under curve, biopharmaceutics, humans, hypoglycemic agents, metformin, solubility, theoretical models, therapeutic equivalency
Software: GastroPlus®

The dependency of metformin in vivo disposition on the rate and extent of dissolution was studied.

Development of a Robust Cytopathic Effect-Based High-Throughput Screening Assay To Identify Novel Inhibitors of Dengue Virus

Development of a Robust Cytopathic Effect-Based High-Throughput Screening Assay To Identify Novel Inhibitors of Dengue Virus

Authors: McCormick KD, Liu S, Jacobs JL, Marques, Jr ETA, Sluis-Cremer N, Wang T
Publication: Antimicrob Agents Chemother
Keywords: antiviral drugs, Cellular ATP, dengue virus, high-throughput screening (HTS)

We have developed a robust cytopathic effect-based high-throughput screening assay to identify inhibitors of dengue virus (DENV) infection.

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

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

Authors: Knaak JB, Dary CC, Zhang X, Gerlach RW, Tornero-Velez R, Chang DT, Goldsmith R, Blancato JN
Publication: Rev Environ Contam Toxicol
Keywords: animals, biological models, humans, insecticides, pharmacokinetics, pyrethrins, quantitative structure–activity relationship (QSAR), rats, risk assessment
Software: ADMET Predictor®, GastroPlus®

In this review we have examined the status of parameters required by pyrethroid QSAR-PBPK/PD models for assessing health risks.

In Silico Metabolite Prediction Using Artificial Neural Network Ensembles

In Silico Metabolite Prediction Using Artificial Neural Network Ensembles

Authors: Waldman M, Fraczkiewicz R, Miller D, Zhang J, Clark RD
Conference: CHI
Keywords: bioavailability, CYP, drug-drug interactions (DDIs), metabolism, toxic metabolites
Software: ADMET Predictor®, MedChem Designer™
Division: Simulations Plus

Drug metabolism plays a crucial role in understanding bioavailability and drug-drug interactions, as well as in the design of prodrugs and in avoiding undesirable toxic metabolites.

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

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

Authors: Okyar A, Dressler C, Hanafy A, Baktir G, Lemmer B, Spahn-Langguth H
Publication: Int J Chronobiol
Keywords: chronopharmacokinetics, circadian rhythm, intestinal perfusion, losartan, P-glycoprotein, talinolol
Software: GastroPlus®

The circadian timing system (CTS) governs the 24-h rhythm of the organism and, hence, also main pathways responsible for drug pharmacokinetics.