Multiobjective Optimization for Drug Discovery
作者： Sean Ekins , J. Dana Honeycutt , James T. Metz
DOI: 10.1002/0471266949.BMC122
关键词:
摘要: Drug discovery requires the simultaneous optimization of many properties such as bioactivity, absorption, distribution, metabolism, excretion, toxicity, and underlying physicochemical properties. The ability to consider requirements is termed multiobjective optimization, we will discuss importance this for drug with a specific focus on ADME/Tox. In particular, provide examples Pareto methods how they can be used in make trade-offs between these different predicted or real molecular describe computer program, Ligand Designer, created using Pipeline Pilot™. Keywords: ADME/Tox; multidimensional optimization; Pareto
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