title: Managing protein flexibility in docking and its applications.
abstract: Docking, virtual screening and structure-based drug design are routinely used in modern drug discovery programs. Although current docking methods deal with flexible ligands, managing receptor flexibility has proved to be challenging. In this brief review, we present the current state-of-the-art for computationally handling receptor flexibility, including a novel statistical computational approach published recently. We conclude, from a comparison of the different approaches, that a combination of methods is likely to provide the most reliable solution to the problem of finding the right protein conformation for a given ligand.
authors.affiliation: Discovery Informatics, Piramal Life Sciences Limited, 1 Nirlon Complex, Off Western Express Highway, Goregaon (E), Mumbai 400063, India. chandrika.rao@piramal.com
authors.forename: Chandrika
authors.initials: C
authors.lastname: B-Rao
authors.forename: Jyothi
authors.initials: J
authors.lastname: Subramanian
authors.forename: Somesh D
authors.initials: SD
authors.lastname: Sharma
mesh_terms: D000465:Algorithms; D000818:Animals; D001665:Binding Sites; D019295:Computational Biology / Q000379:methods*; D006801:Humans; D008024:Ligands; D008958:Models, Molecular; D011485:Protein Binding; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry*; D013329:Structure-Activity Relationship
chemical_list: D008024:Ligands; D011506:Proteins