Choosing the Optimal Rigid Receptor for Docking and Scoring in the CSAR 2013/2014 Experiment.

ABSTRACT: The 2013/2014 Community Structure-Activity Resource (CSAR) challenge was designed to prospectively validate advancement in the field of docking and scoring receptor-small molecule interactions. Purely computational methods have been found to be quite limiting. Thus, the challenges assessed methods that combined both experimental data and computational approaches. Here, we describe our contribution to solve three important challenges in rational drug discovery: rank-ordering protein primary sequences based on affinity to a compound, determining close-to-native bound conformations out of a set of decoy poses, and rank-ordering sets of congeneric compounds based on affinity to a given protein. We showed that the most significant contribution to a meaningful enrichment of native-like models wa

SUBMITTER: Baumgartner MP 

PROVIDER: S-EPMC4744803 | biostudies-literature | 2016 Jun

REPOSITORIES: biostudies-literature