Trends in Virtual Combinatorial Library Design

@article{citeulike:1142299, abstract = {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 \&\#147;drug-like\&\#148; molecular properties complement activity predictions in the library design process, forming a multi-dimensional objective function, iii) \&\#147;cherry picking\&\#148; of selected products is increasingly used in lead generation and optimisation compared to purely educt-driven library design methods aiming at maximising structural diversity.}, author = {Schneider, G. }, citeulike-article-id = {1142299}, keywords = {library, screening}, month = {December}, pages = {2095--2101}, posted-at = {2007-03-05 21:14:52}, priority = {2}, title = {Trends in Virtual Combinatorial Library Design}, url = {http://www.ingentaconnect.com/content/ben/cmc/2002/00000009/00000023/art00004} }

TY - JOUR ID - citeulike:1142299 L3 - citeulike-article-id:1142299 TI - Trends in Virtual Combinatorial Library Design SP - 2095 EP - 2101 N2 - 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. KW - library KW - screening AU - Schneider, G UR - http://www.ingentaconnect.com/content/ben/cmc/2002/00000009/00000023/art00004 ER -