Expanding ADMET Predictor®’s Chemical Space: Enhanced bRo5 and Chameleon Molecule Predictions for HTPK

Expanding ADMET Predictor®’s Chemical Space: Enhanced bRo5 and Chameleon Molecule Predictions for HTPK

Conference: PhysChem Forum
Software: ADMET Predictor®
Division: Cheminformatics

ADMET Predictor has been enhanced to accurately predict properties of beyond Rule-of-Five (bRo5) molecules, including macrocycles and PROTACs.

What, This “Base” Is Not a Base? Common Misconceptions about Aqueous Ionization That May Hinder Drug Discovery and Development

What, This “Base” Is Not a Base? Common Misconceptions about Aqueous Ionization That May Hinder Drug Discovery and Development

Authors: Fraczkiewicz R
Publication: Journal of Medicinal Chemistry
Software: ADMET Predictor®
Division: Cheminformatics

The challenges of modern medicinal chemistry increase with the complexity of the chemical compounds studied.

Pharmacomicrobiomics

Pharmacomicrobiomics

Publication: Clinical Pharmacology & Therapeutics

Oral medications encounter gut commensal microbes that participate directly and indirectly in drug effects through metabolism, interactions with drug metabolites, or production of substrates that compete with drugs for drug-metabolizing enzymes, consequently influencing drug pharmacokinetics.

A Framework for Computing TK-equivalence Using a Large Number of Environmental Compounds

A Framework for Computing TK-equivalence Using a Large Number of Environmental Compounds

Conference: EuroTox
Software: ADMET Predictor®
Division: Cheminformatics

The growing imperative to minimize animal testing has driven the adoption of New approach methodologies (NAMs), including read-across (RAx) methodologies.

The EuroSAMPL1 pKa Blind Prediction and Reproducible Research Data Management Challenge

The EuroSAMPL1 pKa Blind Prediction and Reproducible Research Data Management Challenge

Publication: Physical Chemistry Chemical Physics
Software: ADMET Predictor®
Division: Cheminformatics

The development and testing of methods in computational chemistry for the prediction of physicochemical properties is by now a mature form of scientific research, with a number of different methods ranging from molecular mechanics simulations, over quantum calculations, to empirical and machine learning models.

QSP Modeling: Optimizing Therapy Efficacy in a Heterogeneous SLE Population

QSP Modeling: Optimizing Therapy Efficacy in a Heterogeneous SLE Population

Despite systemic lupus erythematosus (SLE) clinical trials being conducted for over half a century, there are only two biologic therapies that are approved by the FDA to treat SLE: belimumab and anifrolumab.

Exposure–Response Analysis for Aripiprazole Once-Monthly in Patients Diagnosed With Bipolar I Disorder

Exposure–Response Analysis for Aripiprazole Once-Monthly in Patients Diagnosed With Bipolar I Disorder

Publication: Clinical Pharmacology in Drug Development

Aripiprazole once-monthly (AOM) is approved for the maintenance monotherapy treatment of bipolar I disorder (BP-I) in adults.