Table 5.
Molecular features which have the opposite effect for pIC50 (denoted 1) and logBB (denoted 2).
| 1 | 1 | 1 | 2 | 2 | 2 | TRN1* | iTRN1 | CLB1 | TRN2 | iTRN2 | CLB2 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| pIC50-split1-logBB-split1 | ||||||||||||
| O...(....... | + | + | + | - | - | - | 62 | 71 | 51 | 43 | 49 | 19 |
| 2...(....... | + | + | + | - | - | - | 31 | 33 | 18 | 36 | 35 | 10 |
| C........... | - | - | - | + | + | + | 62 | 71 | 51 | 101 | 102 | 42 |
| C...=....... | - | - | - | + | + | + | 26 | 30 | 14 | 80 | 80 | 24 |
| pIC50-split1-logBB-split2 | ||||||||||||
| O...(....... | + | + | + | - | - | - | 62 | 71 | 51 | 41 | 54 | 18 |
| C4......0... | + | + | + | - | - | - | 60 | 71 | 51 | 103 | 106 | 41 |
| 2...(....... | + | + | + | - | - | - | 31 | 33 | 18 | 35 | 43 | 8 |
| C7......0... | + | + | + | - | - | - | 28 | 21 | 22 | 90 | 88 | 34 |
| C........... | - | - | - | + | + | + | 62 | 71 | 51 | 101 | 106 | 41 |
| C...=....... | - | - | - | + | + | + | 26 | 30 | 14 | 80 | 86 | 24 |
| pIC50-split1-logBB-split3 | ||||||||||||
| O...(....... | + | + | + | - | - | - | 62 | 71 | 51 | 46 | 48 | 15 |
| 2...(....... | + | + | + | - | - | - | 31 | 33 | 18 | 37 | 36 | 11 |
| C7......0... | + | + | + | - | - | - | 28 | 21 | 22 | 92 | 86 | 35 |
| C........... | - | - | - | + | + | + | 62 | 71 | 51 | 103 | 104 | 40 |
| C...=....... | - | - | - | + | + | + | 26 | 30 | 14 | 76 | 87 | 25 |
| pIC50-split2-logBB-split1 | ||||||||||||
| O........... | + | + | + | - | - | - | 66 | 67 | 50 | 66 | 69 | 27 |
| 2...(....... | + | + | + | - | - | - | 31 | 30 | 25 | 36 | 35 | 10 |
| C........... | - | - | - | + | + | + | 66 | 67 | 50 | 101 | 102 | 42 |
| C3......0... | - | - | - | + | + | + | 66 | 66 | 49 | 99 | 102 | 43 |
| C...=....... | - | - | - | + | + | + | 26 | 28 | 23 | 80 | 80 | 24 |
| pIC50-split2-logBB-split2 | ||||||||||||
| O........... | + | + | + | - | - | - | 66 | 67 | 50 | 64 | 75 | 28 |
| 2...(....... | + | + | + | - | - | - | 31 | 30 | 25 | 35 | 43 | 8 |
| 1 | 1 | 1 | 2 | 2 | 2 | TRN1* | iTRN1 | CLB1 | TRN2 | iTRN2 | CLB2 | |
| pIC50-split2-logBB-split2 | ||||||||||||
| C7......0... | + | + | + | - | - | - | 27 | 23 | 21 | 90 | 88 | 34 |
| C........... | - | - | - | + | + | + | 66 | 67 | 50 | 101 | 106 | 41 |
| C3......0... | - | - | - | + | + | + | 66 | 66 | 49 | 103 | 103 | 41 |
| C...=....... | - | - | - | + | + | + | 26 | 28 | 23 | 80 | 86 | 24 |
| pIC50-split2-logBB-split3 | ||||||||||||
| O........... | + | + | + | - | - | - | 66 | 67 | 50 | 66 | 69 | 28 |
| 2...(....... | + | + | + | - | - | - | 31 | 30 | 25 | 37 | 36 | 11 |
| C7......0... | + | + | + | - | - | - | 27 | 23 | 21 | 92 | 86 | 35 |
| C........... | - | - | - | + | + | + | 66 | 67 | 50 | 103 | 104 | 40 |
| C3......0... | - | - | - | + | + | + | 66 | 66 | 49 | 102 | 104 | 40 |
| C...=....... | - | - | - | + | + | + | 26 | 28 | 23 | 76 | 87 | 25 |
| pIC50-split3-logBB-split1 | ||||||||||||
| =...(....... | + | + | + | - | - | - | 61 | 63 | 53 | 62 | 58 | 23 |
| O...(....... | + | + | + | - | - | - | 61 | 63 | 55 | 43 | 49 | 19 |
| C........... | - | - | - | + | + | + | 61 | 63 | 55 | 101 | 102 | 42 |
| C...C....... | - | - | - | + | + | + | 48 | 47 | 46 | 90 | 88 | 41 |
| C...=....... | - | - | - | + | + | + | 28 | 25 | 22 | 80 | 80 | 24 |
| pIC50-split3-logBB-split2 | ||||||||||||
| =...(....... | + | + | + | - | - | - | 61 | 63 | 53 | 56 | 71 | 23 |
| O...(....... | + | + | + | - | - | - | 61 | 63 | 55 | 41 | 54 | 18 |
| C7......0... | + | + | + | - | - | - | 22 | 23 | 24 | 90 | 88 | 34 |
| C........... | - | - | - | + | + | + | 61 | 63 | 55 | 101 | 106 | 41 |
| C...C....... | - | - | - | + | + | + | 48 | 47 | 46 | 89 | 96 | 37 |
| C...=....... | - | - | - | + | + | + | 28 | 25 | 22 | 80 | 86 | 24 |
| pIC50-split3-logBB-split3 | ||||||||||||
| =...(....... | + | + | + | - | - | - | 61 | 63 | 53 | 66 | 63 | 18 |
| O...(....... | + | + | + | - | - | - | 61 | 63 | 55 | 46 | 48 | 15 |
| C7......0... | + | + | + | - | - | - | 22 | 23 | 24 | 92 | 86 | 35 |
| C........... | - | - | - | + | + | + | 61 | 63 | 55 | 103 | 104 | 40 |
| C...C....... | - | - | - | + | + | + | 48 | 47 | 46 | 92 | 97 | 33 |
| C...=....... | - | - | - | + | + | + | 28 | 25 | 22 | 76 | 87 | 25 |
*)TRN1, iTRN1 and CLB1 are the numbers of feature in the training, invisible training and calibration sets for endpoint 1; TRN2, iTRN2, and CLB2 mean the same for endpoint 2.