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Current Medicinal Chemistry


ISSN (Print): 0929-8673
ISSN (Online): 1875-533X

Trends in Virtual Combinatorial Library Design

Author(s): Gisbert Schneider

Volume 9 , Issue 23 , 2002

Page: [2095 - 2101] Pages: 7

DOI: 10.2174/0929867023368755

Price: $65


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 targetfocused 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.

Keywords: de novo design, drug-likeness, molecular docking, similarity, virtual screening

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