Virtual Compound Libraries:  A New Approach to Decision Making in Molecular Discovery Research

Virtual Compound Libraries:  A New Approach to Decision Making in Molecular Discovery Research

Virtual compound libraries, descriptions of all of the structures that might be produced by specified transformations involving specified reagents, are especially useful in molecular discovery when suitably fast and relevant searching techniques are available. Issues to be considered include fundame...

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Veröffentlicht in:Journal of Chemical Information and Computer Sciences 1998-11, Vol.38 (6), p.1010-1023
Hauptverfasser: Cramer, Richard D, Patterson, David E, Clark, Robert D, Soltanshahi, Farhad, Lawless, Michael S
Format: Artikel
Sprache:eng
Schlagworte:
Chemical structures
Computerized information storage and retrieval
Researchers
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Virtual compound libraries
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Zusammenfassung:Virtual compound libraries, descriptions of all of the structures that might be produced by specified transformations involving specified reagents, are especially useful in molecular discovery when suitably fast and relevant searching techniques are available. Issues to be considered include fundamental data structures, neighborhood searching principles, useful searching approaches and techniques, library definition and construction, algorithmic details of library comparison, and user interfaces.
ISSN:0095-2338
1549-960X
DOI:10.1021/ci9800209