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

TitleLIGSIFT: an open-source tool for ligand structural alignment and virtual screening
Publication TypeJournal Article
Year of Publication2015
AuthorsRoy, A, Skolnick J
JournalBioinformatics (Oxford, England)
Volume31
Pagination539-44
Date Published2015 Feb 15
Abstract

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.

PDFhttp://cssb.biology.gatech.edu/skolnick/publications/pdffiles/347.pdf
10.1093/bioinformatics/btu692
Pub Med Link

http://www.ncbi.nlm.nih.gov/pubmed/25336501?dopt=Abstract

Alternate JournalBioinformatics
Citekey347