Computational Modeling of OATP1B1 Inhibitors

Computational Modeling of OATP1B1 Inhibitors

Conference: SOT
Software: ADMET Predictor®
Division: PBPK

This poster was presented at the 2014 SOT meeting.  It describes where the OATP1b1 data originated and the cutoff value.  The model, including descriptors, is discussed.

Quantitative Modeling Uncovers a Potential Limitation in the Putative Mechanism of CCl4 Hepatotoxicity

Quantitative Modeling Uncovers a Potential Limitation in the Putative Mechanism of CCl4 Hepatotoxicity

Conference: SOT
Software: DILIsym®

Drug-induced liver injury (DILI) is one of the leading causes of drug development failures and drug withdrawals. DILIsym® is being developed to identify and mitigate DILI risk through in silico…

Differential effects of RUNX2 on the androgen receptor in prostate cancer: synergistic stimulation of a gene set exemplified by SNAI2 and subsequent invasiveness

Differential effects of RUNX2 on the androgen receptor in prostate cancer: synergistic stimulation of a gene set exemplified by SNAI2 and subsequent invasiveness

Publication: Cancer Res

Changes to androgen signaling during prostate carcinogenesis are associated with both inhibition of cellular differentiation and promotion of malignant phenotypes.

Where top-down meets bottom-up: Combined population PK (PopPk) and PBPK approaches to evaluate the impact of food and gastric pH on the pharmacokinetics of GDC-0941

Where top-down meets bottom-up: Combined population PK (PopPk) and PBPK approaches to evaluate the impact of food and gastric pH on the pharmacokinetics of GDC-0941

Conference: ASCPT
Software: GastroPlus®
Division: PBPK

The phosphoinositide 3-kinase (P13K) signaling pathway is deregulated in a wide variety of cancers. GDC-0941 is a potent and selective pan-inhibitor of class I P13K.

Diaromatic sulfur-containing ‘naphthenic’ acids in process waters

Diaromatic sulfur-containing ‘naphthenic’ acids in process waters

Publication: Water Res
Software: ADMET Predictor®

Polar organic compounds found in industrial process waters, particularly those originating from biodegraded petroleum residues, include ‘naphthenic acids’ (NA).

Safety, tolerability, and pharmacokinetic evaluation of single- and multiple-ascending doses of a novel kappa opioid receptor antagonist LY2456302 and drug interaction with ethanol in healthy subjects

Safety, tolerability, and pharmacokinetic evaluation of single- and multiple-ascending doses of a novel kappa opioid receptor antagonist LY2456302 and drug interaction with ethanol in healthy subjects

Publication: Pharmacokinetics
Division: PBPK

Accumulating evidence indicates that selective antagonism of kappa opioid receptors may provide therapeutic benefit in the treatment of major depressive disorder, anxiety disorders, and substance use disorders.

Semi-mechanistic modelling of the analgesic effect of gabapentin in the formalin-induced rat model of experimental pain

Semi-mechanistic modelling of the analgesic effect of gabapentin in the formalin-induced rat model of experimental pain

Publication: Pharm Res
Division: PBPK

The formalin-induced rat model of nociception involves moderate continuous pain. Formalin-induced pain results in a typical repetitive flinching behaviour, which displays a biphasic pattern characterised by peaks of pain.

Imidazole aldoximes effective in assisting butyrylcholinesterase catalysis of organophosphate detoxification

Imidazole aldoximes effective in assisting butyrylcholinesterase catalysis of organophosphate detoxification

Publication: J Med Chem
Software: ADMET Predictor®

Intoxication by organophosphate (OP) nerve agents and pesticides should be addressed by efficient, quickly deployable countermeasures such as antidotes reactivating acetylcholinesterase or scavenging the parent OP.

A mechanistic model of drug-induced liver injury AIDS the interpretation of elevated liver transaminase levels in a phase I clinical trial

A mechanistic model of drug-induced liver injury AIDS the interpretation of elevated liver transaminase levels in a phase I clinical trial

Publication: CPT Pharmacometrics Syst Pharmacol
Software: DILIsym®

Entolimod (CBLB502) is a Toll-like receptor 5 agonist in development as a single-dose countermeasure against total body irradiation.

Differential effects of methoxy group on the interaction of curcuminoids with two major ligand binding sites of human serum albumin

Differential effects of methoxy group on the interaction of curcuminoids with two major ligand binding sites of human serum albumin

Publication: PLoS One
Software: ADMET Predictor®

Curcuminoids are a group of compounds with a similar chemical backbone structure but containing different numbers of methoxy groups that have therapeutic potential due to...

Use of Preclinical Dog Studies and Absorption Modeling to Facilitate Late Stage Formulation Bridging for a BCS II Drug Candidate

Use of Preclinical Dog Studies and Absorption Modeling to Facilitate Late Stage Formulation Bridging for a BCS II Drug Candidate

Authors: Kesisoglou F
Publication: AAPS PharmSciTech
Software: GastroPlus®

Formulation changes are common during drug development either due to clinical or manufacturing considerations. These changes especially at later stages of drug development oftentimes raise questions...