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…

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

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

Authors: Clark RD, Waldman M
Publication: J Comput Aided Mol Des
Software: MedChem Studio™
Division: PBPK

The computational chemistry and cheminformatics community faces many challenges to advancing the state of the art.