Integration of In Silico Pharmacokinetic Modeling Approaches Into In Vitro Dissolution Profiles to Predict Bioavailability of a Poorly Soluble Compound

Integration of In Silico Pharmacokinetic Modeling Approaches Into In Vitro Dissolution Profiles to Predict Bioavailability of a Poorly Soluble Compound

Publication: J Pharm Sci
Software: GastroPlus®

The objective of present study is to develop pharmacokinetic (PK) prediction methods using in silico PK model for oral immediate release drug products (i.e. solution, suspension, and amorphous solid dispersion).

Reactivation potency of two novel oximes (K456 and K733) against paraoxon-inhibited acetyl and butyrylcholinesterase: In silico and in vitro models

Reactivation potency of two novel oximes (K456 and K733) against paraoxon-inhibited acetyl and butyrylcholinesterase: In silico and in vitro models

Publication: Chem Biol Interact
Software: ADMET Predictor®

Organophosphates (OPs) irreversibly inhibit acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) enzymes.

Verubecestat Pharmacokinetic and Exposure-Response Results From APECS, a Phase 3 Trial in Prodromal Alzheimer’s Disease

Verubecestat Pharmacokinetic and Exposure-Response Results From APECS, a Phase 3 Trial in Prodromal Alzheimer’s Disease

Publication: Alzheimer’s & Dementia
Division: Cognigen

The BACE inhibitor verubecestat (MK-8931) demonstrated cognitive and functional decline relative to placebo in a 2-year Phase 3 trial of individuals with prodromal AD (APECS; NCT01953601), along with...

In silico Tools at Early Stage of Pharmaceutical Development: Data Needs and Software Capabilities

In silico Tools at Early Stage of Pharmaceutical Development: Data Needs and Software Capabilities

Publication: AAPS PharmSciTech

In early drug development, the selection of a formulation platform and decisions on formulation strategies have to be made within a short timeframe and often with minimal use of the active pharmaceutical ingredient (API).

Towards a TREK-1/2 (TWIK-Related K+ Channel 1 and 2) dual activator tool compound: Multi-dimensional optimization of BL-1249

Towards a TREK-1/2 (TWIK-Related K+ Channel 1 and 2) dual activator tool compound: Multi-dimensional optimization of BL-1249

Publication: Bioorg Med Chem Lett.
Software: ADMET Predictor®

This letter describes a focused, multi-dimensional optimization campaign around BL-1249, a fenamate class non-steroidal anti-inflammatory and a known activator of the K2P potassium channels TREK-1 (K2P2.1) and TREK-2 (K2P10.1).

Computational Model To Predict the Fraction of Unbound Drug in the Brain

Computational Model To Predict the Fraction of Unbound Drug in the Brain

Publication: J Chem Inf Model
Software: ADMET Predictor®

Knowing the value of the unbound drug fraction in the brain (fu,brain) is essential in estimating its effects and toxicity on the central nervous system (CNS)...

Novel isoxazole derivatives as potential antiparkinson agents: synthesis, evaluation of monoamine oxidase inhibitory activity and docking studies

Novel isoxazole derivatives as potential antiparkinson agents: synthesis, evaluation of monoamine oxidase inhibitory activity and docking studies

Authors: Agrawal NG, Mishra P
Publication: Med Chem Res
Software: ADMET Predictor®

Selective monoamine oxidase B inhibitors are potential drug candidates for the treatment of Parkinson’s disease.

Requirements to Establishing Confidence in Physiologically Based Pharmacokinetic (PBPK) Models and Overcoming Some of the Challenges to Meeting Them

Requirements to Establishing Confidence in Physiologically Based Pharmacokinetic (PBPK) Models and Overcoming Some of the Challenges to Meeting Them

Authors: Peters SA, Dolgos H
Publication: Clin Pharmacokinet
Software: GastroPlus®

When scientifically well-founded, the mechanistic basis of physiologically based pharmacokinetic (PBPK) models can help reduce the uncertainty and increase confidence in extrapolations outside the studied scenarios or studied populations.

Overview of Brazilian Requirements for Therapeutic Equivalence of Orally Inhaled and Nasal Drug Products

Overview of Brazilian Requirements for Therapeutic Equivalence of Orally Inhaled and Nasal Drug Products

Publication: AAPS PharmSciTech
Division: Simulations Plus

Brazil has established a framework for provision of generic pharmaceuticals including for orally inhaled and nasal drug products (OINDP) to its populace.

Stability behaviour of antiretroviral drugs and their combinations. 10: LC-HRMS, LC-MSn, LC-NMR and NMR characterization of fosamprenavir degradation products and in silico determination of their ADMET properties

Stability behaviour of antiretroviral drugs and their combinations. 10: LC-HRMS, LC-MSn, LC-NMR and NMR characterization of fosamprenavir degradation products and in silico determination of their ADMET properties

Publication: Eur J Pharm Biopharm
Software: ADMET Predictor®

The present study focused upon the forced degradation behaviour of fosamprenavir (FPV), an antiretroviral drug. A total of six degradation products (DPs) were separated on a non-polar stationary phase by high performance liquid chromatography (HPLC).

Impact of Intracellular Concentrations on Metabolic Drug-Drug Interaction Studies

Impact of Intracellular Concentrations on Metabolic Drug-Drug Interaction Studies

Publication: AAPS J
Software: ADMET Predictor®

Accurate prediction of drug-drug interactions (DDI) is a challenging task in drug discovery and development. It requires determination of enzyme inhibition in vitro which is highly system-dependent for many compounds.