Research Article
Prediction and Screening Model for Products Based on Fusion Regression and XGBoost Classification
Table 7
The screening list of top 10 drug candidates.
| | SMILES (drug candidates) | BV | P1 | P2 | P3 | P4 | P5 | BVAP |
| | C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C) (C)F)c4c(F)cc(\C=C\C(=O)O)cc4F | 9.860 | 1 | 1 | 1 | 1 | 1 | 4.544048 | | Oc1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(sc2c1)c5ccc(Cl)cc5 | 10.337 | 0 | 1 | 1 | 0 | 1 | 4.534897 | | COc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c5ccc(O)cc5CCC2)c(C)c1 | 9.699 | 1 | 1 | 1 | 0 | 1 | 4.379588 | | Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(cc4)N5CCN(CC5)c6ccc(Cl)cc6 | 9.658 | 0 | 1 | 1 | 1 | 1 | 4.363031 | | CC(C)N1CCN(CC1)c2ccc(cc2)C(=O)c3c(sc4cc(O)ccc34)c5ccc(O)cc5 | 9.553 | 0 | 1 | 1 | 1 | 1 | 4.321137 | | OC1CCC(CC1)C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c5ccc(O)cc5CCC2 | 9.699 | 0 | 1 | 1 | 0 | 1 | 4.279588 | | Oc1ccc2C(=C(CCCc2c1F)c3ccc(OC(F)F)cc3F)c4ccc(O[C@H]5CCN(CCCF)C5)cc4 | 9.699 | 0 | 1 | 1 | 0 | 1 | 4.279588 | | C[C@@H](COc1ccc(cc1)C2Oc3ccc(O)cc3C(=C2c4cccc(O)c4)C)N5CCCCC5 | 9.699 | 0 | 1 | 1 | 0 | 1 | 4.279588 | | C[C@@H](COc1ccc(cc1)C2Oc3ccc(O)cc3C(=C2c4cccc(O)c4)C)N5CCCCCC5 | 9.699 | 0 | 1 | 1 | 0 | 1 | 4.279588 | | C[C@H](CF)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c3c(F)cc(\C=C\C(=O)O)cc3F | 9.432 | 1 | 1 | 1 | 0 | 1 | 4.272719 |
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