Docking, virtual screening and structure-based drug design are routinely used in modern
drug discovery programs. Although current docking methods deal with flexible ligands …

Cytochromes P450 (CYPs) constitute the most important family of biotransformation
enzymes involved in drug metabolism, playing an important role in the disposition of drugs …

Consensus-scoring methods are commonly used with molecular docking in virtual screening
campaigns to filter potential ligands for a protein target. Traditional consensus methods …

Molecular docking uses the three-dimensional structure of a receptor to screen a small
molecule database for potential ligands. The dependence of docking screens on the …

One of the current challenges in docking studies is the inclusion of receptor flexibility. This is
crucial because the binding sites of many therapeutic targets sample a wide range of …

Computational methods for the detection and characterisation of protein ligand-binding sites
have increasingly become an area of interest now that large amounts of protein structural …

Authored by renowned leaders in the field, this comprehensive volume covers all aspects of
drug-drug interactions, including preclinical, clinical, toxicological, and regulatory …

Understanding how ligand binding influences protein flexibility is important, especially in
rational drug design. Protein flexibility upon ligand binding is analyzed herein using 305 …

Ensemble based virtual screening refers to the use of conformational ensembles from crystal
structures, NMR studies or molecular dynamics simulations. It has gained greater …

The problem of incorporating receptor flexibility in routine in silico screening of databases of
small chemical compounds for the purposes of structure based drug design is still an …