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Additional file 3: Table S2. Importance and P value of top 10 chemical structure descriptors

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Additional file 8: Table S6. Data distribution of different NR targets

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Additional file 4: Table S3. Model performance of random forest classifier on four protein descriptors

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Additional file 11: Table S9-1. Sequence similarity descriptors based on 5 NR proteins (T3). Table S9-2. Structure similarity descriptors based on 5 NR proteins (T4)

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Additional file 7. Supplementary Data 1: information of 9633 compounds

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Additional file 12: Table S10. Information of inhibitor descriptors

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Additional file 9: Table S7. Information of crystal structure used for descriptor generation

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Additional file 5: Table S4. Data distribution of training set, testing set and external validation set

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Additional file 1: Table S1. 10-fold cross-validation results of different machine learning methods on four descriptors

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Additional file 10: Table S8-1. Sequence similarity descriptors based on 30 NR proteins (T1). Table S8-2. Structure similarity descriptors based on 30 NR proteins (T2)