Highlights•Evolution of Bayer's in silico ADMET platform, modelling pharmacokinetic and
physicochemical endpoints.•Application of machine learning, deep learning and artificial …

Drug metabolism can produce metabolites with physicochemical and pharmacological
properties that differ substantially from those of the parent drug, and consequently has …

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

SMARTCyp is an in silico method that predicts the sites of cytochrome P450-mediated
metabolism of druglike molecules. The method is foremost a reactivity model, and as such, it …

The SMARTCyp server is the first web application for site of metabolism prediction of
cytochrome P450-mediated drug metabolism. Availability: The SMARTCyp server is freely …

Cytochrome P450 enzymes (CYPs) form one of the most important enzyme families involved
in the metabolism of xenobiotics. CYPs comprise many isoforms, which catalyze a wide …

In a unique collaboration between a software company and a pharmaceutical company, we
were able to develop a new in silico p K a prediction tool with outstanding prediction quality …

We present two new semiempirical quantum-chemical methods with orthogonalization and
dispersion corrections: ODM2 and ODM3 (ODM x). They employ the same electronic …

Computational chemistry within the pharmaceutical industry has grown into a field that
proactively contributes to many aspects of drug design, including target selection and lead …

Since many drug development projects fail during clinical trials due to poor ADME
properties, it is a wise practice to introduce ADME tests at the early stage of drug discovery …