| Trends in virtual combinatorial library design. | |
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MedLine Citation:
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PMID: 12470249 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
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Recent developments in combinatorial molecular design using virtual screening methods are summarised. These include similarity-based compound clustering techniques, structure-based docking and scoring, and fragment-based de novo design. Three major trends have been identified: i) the design of small target-focused compound libraries yielding activity-enriched sets of molecules; ii) advanced prediction methods for "drug-like" molecular properties complement activity predictions in the library design process, forming a multi-dimensional objective function; iii) "cherry picking" of selected products is increasingly used in lead generation and optimisation compared to purely educt-driven library design methods aiming at maximising structural diversity. |
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Authors:
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Gisbert Schneider |
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Publication Detail:
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Type: Journal Article; Research Support, Non-U.S. Gov't; Review |
Journal Detail:
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Title: Current medicinal chemistry Volume: 9 ISSN: 0929-8673 ISO Abbreviation: Curr. Med. Chem. Publication Date: 2002 Dec |
Date Detail:
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Created Date: 2002-12-09 Completed Date: 2003-06-18 Revised Date: 2007-02-12 |
Medline Journal Info:
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Nlm Unique ID: 9440157 Medline TA: Curr Med Chem Country: Netherlands |
Other Details:
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Languages: eng Pagination: 2095-101 Citation Subset: IM |
Affiliation:
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Johann Wolfgang Goethe-Universität, Beilstein Professor of Cheminformatics, Institut für Organische Chemie und Chemische Biologie, Marie-Curie Str., Frankfurt, 11, D-60439, Germany. G.Schneider@chemie.uni-frankfurt.de |
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| MeSH Terms | |
Descriptor/Qualifier:
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Algorithms Combinatorial Chemistry Techniques* Computer Simulation Drug Design* Drug Evaluation, Preclinical / methods Models, Molecular User-Computer Interface* |
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