ReFlexIn: a flexible receptor protein-ligand docking scheme evaluated on HIV-1 protease.

ABSTRACT: For many targets of pharmaceutical importance conformational changes of the receptor protein are relevant during the ligand binding process. A new docking approach, ReFlexIn (Receptor Flexibility by Interpolation), that combines receptor flexibility with the computationally efficient potential grid representation of receptor molecules has been evaluated on the retroviral HIV-1 (Human Immunodeficiency Virus 1) protease system. An approximate inclusion of receptor flexibility is achieved by using interpolation between grid representations of individual receptor conformations. For the retroviral protease the method was tested on an ensemble of protease structures crystallized in the presence of different ligands and on a set of structures obtained from morphing between the unbound and a ligan

SUBMITTER: Leis S 

PROVIDER: S-EPMC3480487 | biostudies-literature | 2012

REPOSITORIES: biostudies-literature