Additional file 4. T-SNE representation of actives and inactives of selected compounds compared to the training set
This repository contains the Pipeline Pilot protocols and aggregated ChEMBL dataset, as described in...
Additional file 8: Table S7. List of molecules which passed Eli Lilly MedChem filter after SOM analy...
Additional file 1. Further description of notation, method details, and additional data. The notatio...
Additional file 2. Schematic overview of the experimental workflow of this study
Additional file 5. Bioactivities, cytotoxicities and Tanimoto similarities of the Diverse set
Additional file 6. Bioactivities, cytotoxicities and Tanimoto similarities of the Cluster set
Additional file 7. Cluster centers and distribution of physicochemical properties of hSGLT1 active c...
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...
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 11: Table S9-1. Sequence similarity descriptors based on 5 NR proteins (T3). Table S...
Additional file 10: Table S8-1. Sequence similarity descriptors based on 30 NR proteins (T1). Table ...
potentially active compounds. analyses suggest rational models to identify Microtubule inhibitors: s...
This repository contains the Pipeline Pilot protocols and aggregated ChEMBL dataset, as described in...
Additional file 8: Table S7. List of molecules which passed Eli Lilly MedChem filter after SOM analy...
Additional file 1. Further description of notation, method details, and additional data. The notatio...
Additional file 2. Schematic overview of the experimental workflow of this study
Additional file 5. Bioactivities, cytotoxicities and Tanimoto similarities of the Diverse set
Additional file 6. Bioactivities, cytotoxicities and Tanimoto similarities of the Cluster set
Additional file 7. Cluster centers and distribution of physicochemical properties of hSGLT1 active c...
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...
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 11: Table S9-1. Sequence similarity descriptors based on 5 NR proteins (T3). Table S...
Additional file 10: Table S8-1. Sequence similarity descriptors based on 30 NR proteins (T1). Table ...
potentially active compounds. analyses suggest rational models to identify Microtubule inhibitors: s...
This repository contains the Pipeline Pilot protocols and aggregated ChEMBL dataset, as described in...
Additional file 8: Table S7. List of molecules which passed Eli Lilly MedChem filter after SOM analy...
Additional file 1. Further description of notation, method details, and additional data. The notatio...
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