Motivation: To gather information about available databases and chemoinformatics methods
for prediction of properties relevant to the drug discovery and optimization process. Results: …

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 …

The cytochrome P450 (P450) superfamily plays an important role in the metabolism of drug
compounds, and it is therefore highly desirable to have models that can predict whether a …

In this work, eight different scoring functions have been combined with the aim of improving
the prediction of protein−ligand binding conformations and affinities. The obtained scores …

The human Ether-a-go-go Related Gene (hERG) potassium channel is one of the major
critical factors associated with QT interval prolongation and development of arrhythmia called …

CYP17A1 is an enzyme that plays a major role in steroidogenesis and is critically involved
in the biosynthesis of steroid hormones. Therefore, it remains an attractive target in several …

Metabolic control is mediated by the dynamic assemblies and function of multiple redox
enzymes. A key element in these assemblies, the P450 oxidoreductase (POR), donates …

In the present work, the Henderson−Hasselbalch (HH) equation has been employed for the
development of a tool for the prediction of pH-dependent aqueous solubility of drugs and …

With the availability of an increasing number of high resolution 3D structures of human
cytochrome P450 enzymes, structure-based modeling tools are more readily used. In this study …

Motivation Cytochromes P450 are the most important class of drug metabolizing enzymes.
Prediction of drug metabolism is important in development of new drugs, to understand and …