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Trends in Virtual Combinatorial Library Design

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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 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

Document Type: Review Article


Publication date: 2002-12-01

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  • Current Medicinal Chemistry covers all the latest and outstanding developments in medicinal chemistry and rational drug design. Each issue contains a series of timely in-depth reviews written by leaders in the field covering a range of the current topics in medicinal chemistry. Current Medicinal Chemistry is an essential journal for every medicinal chemist who wishes to be kept informed and up-to-date with the latest and most important developments.
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