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).

Thinking about thinking.

Thinking about thinking.

In a podcast called Thinking About Thinking, three eminent scientists discuss the ways humans think. All three have interesting and useful insights. I recommend this podcast to anyone responsible for managing Pharma R&D teams or for anyone looking for new ways to improve team performance, especially in knowledge-intensive research efforts.

George Steiner, a certain idea of knowledge.

George Steiner, a certain idea of knowledge.

George Steiner:

Our world is shrinking. Science is becoming inaccessible to us. Who can understand the latest innovations in genetics, astrophysics and biology? Who can explain them to the profane? Knowledge no longer communicates; writers and philosophers in our day are incapable of enabling us to understand science. At the same time, the scope of imagination in science is dazzling. How can we claim to speak of human consciousness if we overlook what is most daring and imaginative? I am concerned by what it means to be literate today. Is it possible to be literate if you do not understand non-linear equations?

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.