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J Pharm Sci. 2008 Mar;97(3):1089-98. doi: 10.1002/jps.21293.

Current topics in computer-aided drug design.

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Centro Brasileiro de Pesquisas FĂ­sicas, Rua Dr. Xavier Sigaud, 150, Urca, 22290-180 Rio de Janeiro, Brazil.


The addition of computer-aided drug design (CADD) technologies to the research and drug discovery approaches could lead to a reduction of up to 50% in the cost of drug design. Designing a drug is the process of finding or creating a molecule which has a specific activity on a biological organism. Development and drug discovery is a time-consuming, expensive, and interdisciplinary process whereas scientific advancements during the past two decades have altered the way pharmaceutical research produces new bioactive molecules. Advances in computational techniques and hardware solutions have enabled in silico methods to speed up lead optimization and identification. We will review current topics in computer-aided molecular design underscoring some of the most recent approaches and interdisciplinary processes. We will discuss some of the most efficient pathways and design.

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