Calculation of Substructural Analysis Weights Using a Genetic Algorithm
نویسندگان
چکیده
This work describes a genetic algorithm for the calculation of substructural analysis for use in ligand-based virtual screening. The algorithm is simple in concept and effective in operation, with simulated virtual screening experiments using the MDDR and WOMBAT data sets showing it to be superior to substructural analysis weights based on a naive Bayesian classifier.
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ورودعنوان ژورنال:
- Journal of chemical information and modeling
دوره 55 2 شماره
صفحات -
تاریخ انتشار 2015