Molecular similarity including chirality

J Mol Graph Model. 2009 Nov;28(4):368-70. doi: 10.1016/j.jmgm.2009.09.002. Epub 2009 Sep 16.

Abstract

This paper presents CSR, or Chiral Shape Recognition, a novel method to compute molecular similarity that builds on the Ultra-fast Shape Recognition (USR) method, but distinguishes enantiomers. It has great potential for generalisation, and was tested on the DUD dataset, where it was found a significant improvement in enrichment over USR having screened and ranked the top 0.25 %, 0.5 % and 1% of the database.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Computer Simulation
  • Models, Molecular*
  • Stereoisomerism