Exploring the role of receptor flexibility in structure-based drug discovery.

ABSTRACT: The proper understanding of biomolecular recognition mechanisms that take place in a drug target is of paramount importance to improve the efficiency of drug discovery and development. The intrinsic dynamic character of proteins has a strong influence on biomolecular recognition mechanisms and models such as conformational selection have been widely used to account for this dynamic association process. However, conformational changes occurring in the receptor prior and upon association with other molecules are diverse and not obvious to predict when only a few structures of the receptor are available. In view of the prominent role of protein flexibility in ligand binding and its implications for drug discovery, it is of great interest to identify receptor conformations that play a major ro

SUBMITTER: Feixas F 

PROVIDER: S-EPMC4459653 | biostudies-literature | 2014 Feb

REPOSITORIES: biostudies-literature