In Silico Metabolite Prediction Using Artificial Neural Network Ensembles

In Silico Metabolite Prediction Using Artificial Neural Network Ensembles

Conference: CHI
Division: PBPK

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

Publication: Int J Chronobiol
Software: GastroPlus®

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

Modeling of Furosemide in DILIsym™ Model Reveals Testable Hypotheses about Hepatotoxicity Mechanisms

Modeling of Furosemide in DILIsym™ Model Reveals Testable Hypotheses about Hepatotoxicity Mechanisms

Conference: SOT
Software: DILIsym®

A predictive, quantitative, mathematical model (DILIsym™) is under development as a public-private initiative based on the physiological processes involved in drug-induced liver injury. The model includes…

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

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

Publication: Mol Pharm
Software: GastroPlus®
Division: PBPK

The aim of this work was to extrapolate in vitro and preclinical animal data to simulate the pharmacokinetic parameters of UK-343,664, a P-glycoprotein (P-gp) and CYP3A4 substrate, in human.

Provisional Biopharmaceutical Classification of Some Common Herbs Used in Western Medicine

Provisional Biopharmaceutical Classification of Some Common Herbs Used in Western Medicine

Publication: Mol Pharm
Software: ADMET Predictor®
Division: PBPK

The aim of this study was to classify some markers of common herbs used in Western medicine according to the Biopharmaceutical Classification System (BCS).

Finally, a User-Friendly Way of Computing and Presenting Individual Group Contributions to Polyprotic Ionization of Drugs

Finally, a User-Friendly Way of Computing and Presenting Individual Group Contributions to Polyprotic Ionization of Drugs

Conference: ACS
Software: ADMET Predictor®
Division: PBPK

It is tempting to “assign” the macroscopic ionization constants (apparent pKa ‘s obtained from titration experiments) of molecules to specific ionizable groups; however, this is strictly appropriate only…