Additional file 5: Table S4. Data distribution of training set, testing set and external validation set
Additional file 7. Cluster centers and distribution of physicochemical properties of hSGLT1 active c...
Additional file 5: Table S5. The whole list of structural pairs of the identified MMPs and MOA-cliff...
Additional file 11. The 14 training sets used for study which is derived from AID 1721, a high throu...
Additional file 1: Table S1. 10-fold cross-validation results of different machine learning methods ...
Additional file 3: Table S2. Importance and P value of top 10 chemical structure descriptors
Additional file 9: Table S7. Information of crystal structure used for descriptor generation
Additional file 4: Table S3. Model performance of random forest classifier on four protein descripto...
Additional file 10: Table S8-1. Sequence similarity descriptors based on 30 NR proteins (T1). Table ...
Additional file 11: Table S9-1. Sequence similarity descriptors based on 5 NR proteins (T3). Table S...
Abstract Nuclear receptors (NR) are a class of proteins that are responsible for sensing steroid and...
Additional file 5. Bioactivities, cytotoxicities and Tanimoto similarities of the Diverse set
Additional file 4. T-SNE representation of actives and inactives of selected compounds compared to t...
Additional file 2. Schematic overview of the experimental workflow of this study
Additional file 6. Bioactivities, cytotoxicities and Tanimoto similarities of the Cluster set
Additional file 12. The active molecules from AID 2559 and 2561 were considered as the test set. The...
Additional file 7. Cluster centers and distribution of physicochemical properties of hSGLT1 active c...
Additional file 5: Table S5. The whole list of structural pairs of the identified MMPs and MOA-cliff...
Additional file 11. The 14 training sets used for study which is derived from AID 1721, a high throu...
Additional file 1: Table S1. 10-fold cross-validation results of different machine learning methods ...
Additional file 3: Table S2. Importance and P value of top 10 chemical structure descriptors
Additional file 9: Table S7. Information of crystal structure used for descriptor generation
Additional file 4: Table S3. Model performance of random forest classifier on four protein descripto...
Additional file 10: Table S8-1. Sequence similarity descriptors based on 30 NR proteins (T1). Table ...
Additional file 11: Table S9-1. Sequence similarity descriptors based on 5 NR proteins (T3). Table S...
Abstract Nuclear receptors (NR) are a class of proteins that are responsible for sensing steroid and...
Additional file 5. Bioactivities, cytotoxicities and Tanimoto similarities of the Diverse set
Additional file 4. T-SNE representation of actives and inactives of selected compounds compared to t...
Additional file 2. Schematic overview of the experimental workflow of this study
Additional file 6. Bioactivities, cytotoxicities and Tanimoto similarities of the Cluster set
Additional file 12. The active molecules from AID 2559 and 2561 were considered as the test set. The...
Additional file 7. Cluster centers and distribution of physicochemical properties of hSGLT1 active c...
Additional file 5: Table S5. The whole list of structural pairs of the identified MMPs and MOA-cliff...
Additional file 11. The 14 training sets used for study which is derived from AID 1721, a high throu...
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