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System and method for structure-based drug design that includes accurate prediction of binding free energy
System and method for structure-based drug design that includes accurate prediction of binding free energy
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机译:用于基于结构的药物设计的系统和方法,包括对结合自由能的准确预测
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摘要
A system and method for providing improved de novo structure-based drug design that includes 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 ligand candidates and libraries of ligand candidates. 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 results in a better ligand candidate.
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