Topological Pharmacophore Description of Chemical Structures using MAB-Force-Field-Derived Data and Corresponding Similarity Measures
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 . 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.
KeywordsSimilarity Measure Topological Distance Hydrogen Binder Redundancy Factor Acceptor Strength
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