fmcsR

The fmcsR software tool is designed to accurately measure structural similarities among small molecules for drug discovery and chemical genomics. It provides an R interface for a flexible maximum common substructure (FMCS) algorithm that identifies flexible MCSs containing a user-definable number of atom and/or bond mismatches. fmcsR includes utilities for pairwise compound comparisons, structure similarity searching, clustering and visualization of MCSs. The software tool shows better time performance compared to existing MCS tools and enhances the enrichment of active structures at the top of MCS-based similarity search results.

Topic

Small molecules;Data visualisation

Detail

  • Operation: Clustering;Structure comparison

  • Software interface: Command-line user interface;Library

  • Language: R

  • License: The Artistic License 2.0

  • Cost: Free

  • Version name: 1.40.0

  • Credit: National Science Foundation

  • Input: -

  • Output: -

  • Contact: thomas.girke@ucr.edu

  • Collection: -

  • Maturity: Mature

Publications

  • fmcsR: mismatch tolerant maximum common substructure searching in R.
  • Wang Y, et al. fmcsR: mismatch tolerant maximum common substructure searching in R. fmcsR: mismatch tolerant maximum common substructure searching in R. 2013; 29:2792-4. doi: 10.1093/bioinformatics/btt475
  • https://doi.org/10.1093/bioinformatics/btt475
  • PMID: 23962615
  • PMC: -

Download and documentation

< Back to DB search