Contact-based ligand-clustering approach for the identification of active compounds in virtual screening.

ABSTRACT: Evaluation of docking results is one of the most important problems for virtual screening and in silico drug design. Modern approaches for the identification of active compounds in a large data set of docked molecules use energy scoring functions. One of the general and most significant limitations of these methods relates to inaccurate binding energy estimation, which results in false scoring of docked compounds. Automatic analysis of poses using self-organizing maps (AuPosSOM) represents an alternative approach for the evaluation of docking results based on the clustering of compounds by the similarity of their contacts with the receptor. A scoring function was developed for the identification of the active compounds in the AuPosSOM clustered dataset. In addition, the AuPosSOM efficiency

SUBMITTER: Mantsyzov AB 

PROVIDER: S-EPMC3459543 | biostudies-literature | 2012

REPOSITORIES: biostudies-literature