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.
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