SMMPPI is a machine learning based tool to predict small molecule based modulators of Protein-Protein Interactions. It involves two-stages: At First, it predicts the compounds with potential to act as PPI modulators. In the next stage, PPI family specific predictors can be used to predict modulators for 11 clinically important PPI familes.

DATASETS

             General PPIMs Prediction (Stage I) Datasets

                         Data clustered with Tanimoto     Data clustered with Tanimoto      Data clustered with Tanimoto
                            Score cutoff =0.9             Score cutoff =0.8            Score cutoff =0.7
                     Random-Split
                            3:1 Train-Test             Train Set    Test Set            Train Set    Test Set            Train Set    Test Set
                            1:1 Train-Test             Train Set    Test Set            Train Set    Test Set            Train Set    Test Set
                     AVE-Split
                            3:1 Train-Test             Train Set    Test Set            Train Set    Test Set            Train Set    Test Set
                            1:1 Train-Test             Train Set    Test Set            Train Set    Test Set            Train Set    Test Set
                     Realistic-Split
                            3:1 Train-Test             Train Set    Test Set            Train Set    Test Set            Train Set    Test Set
                            1:1 Train-Test             Train Set    Test Set            Train Set    Test Set            Train Set    Test Set


             PPI Class Specific (Stage II) Datasets

                   1. Bromodomain_Histone Datasets
                          Train Set    Test Set
                   2. BCL2-Like_BAX_BAK_comb Datasets
                          Train Set    Test Set
                   3. LEDGF_IN Datasets
                          Train Set    Test Set
                   4. LFA_ICAM Datasets
                          Train Set    Test Set
                   5. MDM2-Like_P53 Datasets
                          Train Set    Test Set
                   6. RAS_SOS1 Datasets
                          Train Set    Test Set
                   7. XIAP_Smac Datasets
                          Train Set    Test Set
                   8. RBD_ACE2 Datasets
                          Train Set
                   9. WDR5_MLL1 Datasets
                          Train Set
                   10. KEAP1_NRF2 Datasets
                          Train Set
                   11. CD4_gp120 Datasets
                          Train Set


             Supplementary Data Sheet