Ultrafast shape recognition: method and applications

被引：12
作者：
Ballester, Pedro J. [1 ]
机构：
[1] European Bioinformat Inst, Cambridge CB10 1SD, England
来源：
FUTURE MEDICINAL CHEMISTRY | 2011年 / 3卷 / 01期
基金：
英国医学研究理事会;
关键词：
COMPOUND DATABASES; CHEMINFORMATICS; IDENTIFICATION; INHIBITORS; DISCOVERY; SEARCH;
D O I：
10.4155/FMC.10.280
中图分类号：
R914 [药物化学];
学科分类号：
100701 ;
摘要：
Molecular shape complementarity is widely recognized as a key indicator of biological activity. Unfortunately, efficient computation of shape similarity is challenging, which severely limits the potential of shape-based virtual screening. Ultrafast shape recognition (USR) is a recent shape similarity technique that is characterized by its extremely high speed of operation. Here we review important methodological aspects for the optimal application of USR as well as its first applications to medicinal chemistry problems. These applications already include several particularly successful prospective virtual screens, which shows the important role that USR can play in identifying bioactive molecules to be used as chemical probes and potentially as starting points for the drug-discovery process.
引用
收藏
页码：65 / 78
页数：14
相关论文
共 43 条
  • [1] [Anonymous], 2010, MOE MOL OP ENV VERS
  • [2] ElectroShape: fast molecular similarity calculations incorporating shape, chirality and electrostatics
    Armstrong, M. Stuart
    Morris, Garrett M.
    Finn, Paul W.
    Sharma, Raman
    Moretti, Loris
    Cooper, Richard I.
    Richards, W. Graham
    [J]. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2010, 24 (09) : 789 - 801
  • [3] Molecular similarity including chirality
    Armstrong, M. Stuart
    Morris, Garrett M.
    Finn, Paul W.
    Sharma, Raman
    Richards, W. Graham
    [J]. JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2009, 28 (04) : 368 - 370
  • [4] Ballester PJ, 2007, J COMPUT CHEM, V28, P1711, DOI [10.1002/jcc.20681, 10.1002/JCC.20681]
  • [5] Ultrafast shape recognition for similarity search in molecular databases
    Ballester, Pedro J.
    Richards, W. Graham
    [J]. PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 2007, 463 (2081): : 1307 - 1321
  • [6] A machine learning approach to predicting protein-ligand binding affinity with applications to molecular docking
    Ballester, Pedro J.
    Mitchell, John B. O.
    [J]. BIOINFORMATICS, 2010, 26 (09) : 1169 - 1175
  • [7] Prospective virtual screening with Ultrafast Shape Recognition: the identification of novel inhibitors of arylamine N-acetyltransferases
    Ballester, Pedro J.
    Westwood, Isaac
    Laurieri, Nicola
    Sim, Edith
    Richards, W. Graham
    [J]. JOURNAL OF THE ROYAL SOCIETY INTERFACE, 2010, 7 (43) : 335 - 342
  • [8] Ultrafast shape recognition: Evaluating a new ligand-based virtual screening technology
    Ballester, Pedro J.
    Finn, Paul W.
    Richards, W. Graham
    [J]. JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2009, 27 (07) : 836 - 845
  • [9] A novel hybrid ultrafast shape descriptor method for use in virtual screening
    Cannon, Edward O.
    Nigsch, Florian
    Mitchell, John B. O.
    [J]. CHEMISTRY CENTRAL JOURNAL, 2008, 2 (1)
  • [10] Chemical space and biology
    Dobson, CM
    [J]. NATURE, 2004, 432 (7019) : 824 - 828
12345