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Exploiting QSAR models in lead optimization.

Gedeck, Peter and Lewis, Richard (2008) Exploiting QSAR models in lead optimization. Current Opinion in Drug Discovery & Development, 11 (4). pp. 569-575. ISSN 1367-6733


QSAR models can play a vital role in both the opening phase and the endgame of lead optimization. In the opening phase, there is often a large quantity of data from high-throughput screening (HTS), and potential leads need to be selected from several distinct chemotypes. In the endgame, the throughput of the final, critical ADMET and pharmacokinetic assays is often not sufficient to allow full experimental characterization of all the structures in the available time. A considerable amount of the current research toward new QSAR models is based on the modeling of the general ADMET phenomena, with the aim of constructing globally applicable models. The process to construct QSAR models is relatively straightforward; however, it is also simple to build misleading, or even incorrect, models. This review considers the key developments in the field of QSAR modeling: how QSAR models are constructed, how they can be validated, their reliability and their applicability. If applied carefully and appropriately, the QSAR technique has a valuable role to play during lead optimization.

Item Type: Article
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Additional Information: author can archive post-print (ie final draft post-refereeing); Authors final version only; On authors own or institutional website; Must link to publisher version
Keywords: Model applicability; model validation; molecular descriptors; QSAR
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Date Deposited: 14 Dec 2009 13:53
Last Modified: 14 Dec 2009 13:53