Metabolism of xenobiotics remains a central challenge for the discovery and development of
drugs, cosmetics, nutritional supplements, and agrochemicals. Metabolic transformations …

Human CYP1A2 is one of the major CYPs in human liver and metabolizes a number of
clinical drugs (eg, clozapine, tacrine, tizanidine, and theophylline; n> 110), a number of …

A set of simple, consistent structure–property guides have been determined from an analysis
of a number of key ADMET assays run within GSK: solubility, permeability, bioavailability …

Herein, we first report a γ-selective deuteration reaction of pyridines via H/D exchange
without the need for preinstalled directing groups and transformable functional groups. The …

Cytochrome P450 (CYP) enzymes play an important role in the phase I metabolism of many
xenobiotics. Most drug–drug interactions (DDIs) associated with CYP are caused by either …

Roughly 2.8% of annual hospitalizations are a result of adverse drug interactions in the
United States, representing more than 245,000 hospitalizations. Drug–drug interactions …

Human cytochrome P450 1A2 (CYP1A2) is one of the major CYPs in the liver (&sim13%)
and metabolizes about 20% of clinically used drugs. CYP1A2 is a 515-residue protein with a …

The adverse effects to humans and environment of only few chemicals are well known.
Absorption, distribution, metabolism, and excretion (ADME) are the steps of pharmaco …

The high risk of herb-drug interactions (HDIs) mediated by the herbal medicines and dietary
supplements which containing abundant flavonoids had become more and more frequent in …

The review is devoted to the achievements in analysis of information on chemical reactions
using machine learning methods. Four large areas that actively use these methods are …