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

• DOI: 10.1093/bioinformatics/btu692
• Publication Date: 2014-10-22T05:07:31Z
• Authors: Ambrish Roy; Jeffrey Skolnick
• Keywords: Similarity (geometry)

Shape-based alignment of small molecules is a widely used approach in computer-aided drug discovery. Most shape-based ligand structure applications, both commercial and freely available ones, use the Tanimoto coefficient or similar functions for evaluating molecular similarity. Major drawbacks using such are size dependence score fact that statistical significance match metrics not reported.We describe new open-source virtual screening (VS) algorithm, LIGSIFT, uses Gaussian shape overlay fast molecule size-independent scoring function efficient VS based on score. LIGSIFT was tested against compounds 40 protein targets Directory Useful Decoys performance evaluated area under ROC curve (AUC), Enrichment Factor (EF) Hit Rate (HR). LIGSIFT-based shows an average AUC 0.79, EF values 20.8 HR 59% top 1% screened library.LIGSIFT software, including source code, to academic users at http://cssb.biology.gatech.edu/LIGSIFT.Supplementary data Bioinformatics [e-mail].