Additional file 9: Table S7. Information of crystal structure used for descriptor generation
Matrix metalloproteinase-9 (MMP-9) is an attractive target for anticancer therapy. In the present st...
Additional file 12. The active molecules from AID 2559 and 2561 were considered as the test set. The...
Additional file 5. Bioactivities, cytotoxicities and Tanimoto similarities of the Diverse set
Additional file 3: Table S2. Importance and P value of top 10 chemical structure descriptors
Additional file 10: Table S8-1. Sequence similarity descriptors based on 30 NR proteins (T1). Table ...
Additional file 1: Table S1. 10-fold cross-validation results of different machine learning methods ...
Additional file 11: Table S9-1. Sequence similarity descriptors based on 5 NR proteins (T3). Table S...
Additional file 5: Table S4. Data distribution of training set, testing set and external validation ...
Additional file 4: Table S3. Model performance of random forest classifier on four protein descripto...
Abstract Nuclear receptors (NR) are a class of proteins that are responsible for sensing steroid and...
Additional file 2. Schematic overview of the experimental workflow of this study
Additional file 1. Elimination thresholds for descriptors, PDB IDs of the excluded structures after ...
Additional file 7. Cluster centers and distribution of physicochemical properties of hSGLT1 active c...
Additional file 6. Bioactivities, cytotoxicities and Tanimoto similarities of the Cluster set
<p>Matrix metalloproteinase-9 (MMP-9) is a significant target for the development of drugs for the t...
Matrix metalloproteinase-9 (MMP-9) is an attractive target for anticancer therapy. In the present st...
Additional file 12. The active molecules from AID 2559 and 2561 were considered as the test set. The...
Additional file 5. Bioactivities, cytotoxicities and Tanimoto similarities of the Diverse set
Additional file 3: Table S2. Importance and P value of top 10 chemical structure descriptors
Additional file 10: Table S8-1. Sequence similarity descriptors based on 30 NR proteins (T1). Table ...
Additional file 1: Table S1. 10-fold cross-validation results of different machine learning methods ...
Additional file 11: Table S9-1. Sequence similarity descriptors based on 5 NR proteins (T3). Table S...
Additional file 5: Table S4. Data distribution of training set, testing set and external validation ...
Additional file 4: Table S3. Model performance of random forest classifier on four protein descripto...
Abstract Nuclear receptors (NR) are a class of proteins that are responsible for sensing steroid and...
Additional file 2. Schematic overview of the experimental workflow of this study
Additional file 1. Elimination thresholds for descriptors, PDB IDs of the excluded structures after ...
Additional file 7. Cluster centers and distribution of physicochemical properties of hSGLT1 active c...
Additional file 6. Bioactivities, cytotoxicities and Tanimoto similarities of the Cluster set
<p>Matrix metalloproteinase-9 (MMP-9) is a significant target for the development of drugs for the t...
Matrix metalloproteinase-9 (MMP-9) is an attractive target for anticancer therapy. In the present st...
Additional file 12. The active molecules from AID 2559 and 2561 were considered as the test set. The...
Additional file 5. Bioactivities, cytotoxicities and Tanimoto similarities of the Diverse set
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