药物发现
药品
化学
生化工程
计算生物学
小分子
药理学
计算机科学
工程类
医学
生物
生物化学
作者
Lewis D. Pennington,Ingo Muegge
标识
DOI:10.1016/j.bmcl.2021.128003
摘要
Small molecule drug discovery in the modern era necessitates rapid and simultaneous multiparameter optimization. Holistic drug design entails the strategic use of multiple drug design approaches for multiparameter optimization based on the goal and stage of the drug discovery program, the quantity and quality of data for analyses, and the availability and accuracy of predictive models. By leveraging orthogonal, complementary, or synergistic drug design approaches, holistic drug design may improve the efficiency of multiparameter optimization and increase the chance for success in small molecule drug discovery.
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