BCL::MolAlign: Three-Dimensional Small Molecule Alignment for Pharmacophore Mapping.

ABSTRACT: Small molecule flexible alignment is a critical component of both ligand- and structure-based methods in computer-aided drug discovery. Despite its importance, the availability of high-quality flexible alignment software packages is limited. Here, we present BCL::MolAlign, a freely available property-based molecular alignment program. BCL::MolAlign accommodates ligand flexibility through a combination of pregenerated conformers and on-the-fly bond rotation. BCL::MolAlign converges on alignment poses by sampling the relative orientations of mutually matching atom pairs between molecules through Monte Carlo Metropolis sampling. Across six diverse ligand data sets, BCL::MolAlign flexible alignment outperforms MOE, ROCS, and FLEXS in recovering native ligand binding poses. Moreover, the BCL::M

SUBMITTER: Brown BP 

PROVIDER: S-EPMC6598199 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature