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system and method for the design of drugs, on the structure and the accurate prediction of the free energy allows
system and method for the design of drugs, on the structure and the accurate prediction of the free energy allows
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机译:用于药物设计的系统和方法,对自由能的结构和准确预测允许
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摘要
A system and method for providing improved de novo structure-based drug design that include a method for more accurately predicting binding free energy. The system and method use a coarse-graining model with corresponding knowledge-based potential data to grow candidate molecules or ligands. In light of the present inventions using the coarse-graining model, the novel growth method of the present invention uses a metropolis Monte Carlo selection process which result in a low energy structure that is not necessarily the lowest energy structure, yet a better candidate can result.
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