Molecular similarity including chirality

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 signifi...

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Veröffentlicht in:Journal of molecular graphics & modelling 2009-11, Vol.28 (4), p.368-370
Hauptverfasser: Armstrong, M. Stuart, Morris, Garrett M., Finn, Paul W., Sharma, Raman, Richards, W. Graham
Format: Artikel
Sprache:eng
Schlagworte:
Chirality
Computer Simulation
Drug design
Enantiomers
Ligand-based virtual screening
Models, Molecular
Molecular shape
Molecular similarity
Stereoisomerism
Ultra-fast Shape Recognition
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Beschreibung
Zusammenfassung: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.
ISSN:1093-3263
1873-4243
DOI:10.1016/j.jmgm.2009.09.002