Computer-aided drug-discovery techniques that account for receptor flexibility.
Protein flexibility plays a critical role in ligand binding to both orthosteric and allosteric sites. We here review some of the computer-aided drug-design techniques currently used to account for protein flexibility, ranging from methods that probe local receptor flexibility in the region of the protein immediately adjacent to the binding site, to those that account for general flexibility in all protein regions.
Durrant
Jacob D
JD
Department of Chemistry & Biochemistry, University of California San Diego, La Jolla, CA 92093, USA. jdurrant@ucsd.edu
McCammon
J Andrew
JA
D000495:Allosteric Site; D001665:Binding Sites; D003198:Computer Simulation; D017076:Computer-Aided Design; D015195:Drug Design; D055808:Drug Discovery; D006801:Humans; D058990:Molecular Targeted Therapy; D004364:Pharmaceutical Preparations / Q000378:metabolism; D011485:Protein Binding; D011487:Protein Conformation; D017434:Protein Structure, Tertiary; D011506:Proteins / Q000737:chemistry* / Q000378:metabolism
D004364:Pharmaceutical Preparations; D011506:Proteins