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Comb Chem High Throughput Screen. 2012 May 1;15(4):328-37.

Computer-aided drug design: lead discovery and optimization.

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State Key Laboratory of Biotherapy and Emergency Department, West China Hospital, West China Medical School, Sichuan University, Chengdu 610041, China.


Over the past decade, there have been remarkable advances in the area of computer-aided drug design (CADD), which has been applied at almost all stages in the drug discovery pipeline. The generation of initial lead compounds and the subsequent optimization aimed at improving potency and pharmacological properties are the core activities among all. The development in these aspects over the past years will be the focus of this review.

[Indexed for MEDLINE]

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