Because undesirable pharmacokinetics and toxicity are significant reasons for the failure of
drug development in the costly late stage, it has been widely recognized that drug ADMET …

Mammalian cytochromes P450 are an important class of enzymes involved in the
biotransformation of many endo-and exogenous compounds. Cytochrome P450 isoforms …

Recently, the biotransformation of sulfamethoxazole (SMX) by microalgae has attracted
increasing interest. In particular, cytochrome P450 (CYP450) has been suggested to be the …

Abstract Structure-based virtual screening plays an important role in drug discovery and
complements other screening approaches. In general, protein crystal structures are …

Molecular docking is a key tool in structural molecular biology and computer-assisted drug
design. The goal of ligand—protein docking is to predict the predominant binding mode (s) …

Quantitative structure–activity relationship (QSAR) methods and related approaches have
been used to investigate the molecular features that influence the absorption, distribution …

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

Water plays a critical role in ligand-protein interactions. However, it is still challenging to
predict accurately not only where water molecules prefer to bind, but also which of those …

To date, the crystal structures of at least 12 human CYPs (1A2, 2A6, 2A13, 2C8, 2C9, 2D6,
2E1, 2R1, 3A4, 7A1, 8A1, and 46A1) have been determined. CYP2D6 accounts for only a …

Although water molecules are small and only consist of two different atom types, they play
various roles in cellular systems. This review discusses their influence on the binding …