Data for: A machine learning approach to discriminate MR1 binders: the importance of the phenol and carbonyl fragments
Published: 19 May 2020| Version 1 | DOI: 10.17632/rt8khgb8zx.1
Contributor:
Jamal ShamsaraDescription
A machine learning approach to discriminate MR1 binders: the importance of the phenol and carbonyl fragments An excel file includes descriptor table, the 2D images of the entire dataset, name of the descriptors, descriptor importance suggested by the models, details of the LR model, and model performance metrics are provided as Supplementary Material.
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Categories
Chemoinformatics, Quantitative Structure-Activity Relationship