CYP450 80/20 splits
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下载链接：
https://figshare.com/articles/dataset/CYP450_80_20_splits/1066108
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资源简介：
Data from an NIH HTS of 17K compounds against five isozymes of cytochrome P450 screening for inhibition. The activity score is taken from the NIH assay and merged with all the 2-D descriptors from the program Molecular Operating Environment (MOE). The datasets are separated by isozyme and then balanced between actives and inactives. Finally the balanced datasets are subject to an 80/20 training/test split.
Link to python script of data manipulation...
创建时间：
2014-09-25
