Molecular similarity including chirality

被引：17

作者：

Armstrong, M. Stuart ^{[1
]}

Morris, Garrett M. ^{[1
]}

Finn, Paul W. ^{[1
]}

Sharma, Raman ^{[1
]}

Richards, W. Graham ^{[2
]}

机构：

[1] InhibOx, Oxford OX1 1BP, England

[2] Univ Oxford, Dept Chem, InhibOx Lab, Oxford OX1 1BP, England

来源：

JOURNAL OF MOLECULAR GRAPHICS & MODELLING | 2009年 / 28卷 / 04期

关键词：

Molecular similarity; Ligand-based virtual screening; Drug design; Molecular shape; Enantiomers; Chirality; Ultra-fast Shape Recognition; ULTRAFAST SHAPE-RECOGNITION; DOCKING;

D O I：

10.1016/j.jmgm.2009.09.002

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

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.

引用

页码：368 / 370

页数：3

共 6 条

[1]

Ballester PJ, 2007, J COMPUT CHEM, V28, P1711, DOI [10.1002/jcc.20681, 10.1002/JCC.20681]

[2] Ultrafast shape recognition: Evaluating a new ligand-based virtual screening technology [J].