Topological Pharmacophore Description of Chemical Structures using MAB-Force-Field-Derived Data and Corresponding Similarity Measures

  • Paul R. Gerber
Part of the Mathematical and Computational Chemistry book series (MACC)


The characterization of chemical structures in terms of their potential pharmacophoric action is a central issue in the computer-aided search for new leads in drug discovery. The number of proposed schemes is large [1–3], and the difficulties in finding relevant measures to judge the merits of any method make it hard to discriminate among them. A second problem consists of the huge size of many databases that one would wish to mine for possible drug candidates. This size problem imposes significant restrictions on the complexity of possible algorithms for searching [4]. Correspondingly, there is a span of models in which a trade between computational speed and accuracy (or relevance to a particular purpose) is emphasized in various ways.


Similarity Measure Topological Distance Hydrogen Binder Redundancy Factor Acceptor Strength 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


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Copyright information

© Springer Science+Business Media New York 2001

Authors and Affiliations

  • Paul R. Gerber
    • 1
  1. 1.Pharmaceutical Research and DevelopmentF. Hoffmann-La RocheBaselSwitzerland

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