期刊
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
卷 28, 期 4, 页码 368-370出版社
ELSEVIER SCIENCE INC
DOI: 10.1016/j.jmgm.2009.09.002
关键词
Molecular similarity; Ligand-based virtual screening; Drug design; Molecular shape; Enantiomers; Chirality; Ultra-fast Shape Recognition
类别
资金
- European Union (DeZnIT project)
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. (C) 2009 Elsevier Inc. All rights reserved.
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