4D Flexible Atom-Pairs: An efficient probabilistic conformational space comparison for ligand-based virtual screening.

ABSTRACT:

Background

The performance of 3D-based virtual screening similarity functions is affected by the applied conformations of compounds. Therefore, the results of 3D approaches are often less robust than 2D approaches. The application of 3D methods on multiple conformer data sets normally reduces this weakness, but entails a significant computational overhead. Therefore, we developed a special conformational space encoding by means of Gaussian mixture models and a similarity function that operates on these models. The application of a model-based encoding allows an efficient comparison of the conformational space of compounds.

Results

Comparisons of our 4D flexible atom-pair approach with over 15 state-of-the-art 2D- and 3D-based virtual screening similarity functions on the 40

SUBMITTER: Jahn A 

PROVIDER: S-EPMC3156737 | biostudies-literature | 2011 Jul

REPOSITORIES: biostudies-literature