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Method for identifying structurally active compounds using c onformational memories
Method for identifying structurally active compounds using c onformational memories
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机译:使用信息记忆识别结构活性化合物的方法
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摘要
The present invention relates to a method for predicting the conformation and functionality of a molecule, comprising the steps of, first, performing multiple simulated annealing runs in order to reveal populated and unpopulated regions of multidimensional conformation space, and, second, performing a simulation at a fixed temperature, with sampling only from populated regions found in the first step.
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