LIGSIFT: an open-source tool for ligand structural alignment and virtual screening.

ABSTRACT:

Motivation

Shape-based alignment of small molecules is a widely used approach in computer-aided drug discovery. Most shape-based ligand structure alignment applications, both commercial and freely available ones, use the Tanimoto coefficient or similar functions for evaluating molecular similarity. Major drawbacks of using such functions are the size dependence of the score and the fact that the statistical significance of the molecular match using such metrics is not reported.

Results

We describe a new open-source ligand structure alignment and virtual screening (VS) algorithm, LIGSIFT, that uses Gaussian molecular shape overlay for fast small molecule alignment and a size-independent scoring function for efficient VS based on the statistical significance of the score. LIGS

SUBMITTER: Roy A 

PROVIDER: S-EPMC4325547 | biostudies-literature | 2015 Feb

REPOSITORIES: biostudies-literature