Molecular similarity including chirality.
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.
Armstrong
M Stuart
MS
InhibOx, Pembroke House, Oxford OX1 1BP, UK.
Morris
Garrett M
GM
Finn
Paul W
PW
Sharma
Raman
R
Richards
W Graham
WG
D003198:Computer Simulation; D008958:Models, Molecular; D013237:Stereoisomerism