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. 2018 Jul;16(6):769–785. doi: 10.2174/1570159X15666171016163951

Table 4.

Molecular features which have the same 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 45 49 17
C3......0... + + + + + + 60 71 51 99 102 43
C4......0... + + + + + + 60 71 51 100 104 43
C...(....... + + + + + + 59 62 43 87 91 35
C...1....... + + + + + + 59 61 43 80 76 26
N...(....... + + + + + + 50 54 38 50 50 16
1...(....... + + + + + + 41 46 28 25 29 14
N...C....... + + + + + + 41 43 29 61 59 20
C5......0... + + + + + + 36 40 31 66 70 32
N...1....... + + + + + + 36 33 22 23 23 6
O...C....... + + + + + + 22 23 20 42 35 10
(........... - - - - - - 62 71 51 88 91 35
=...(....... - - - - - - 62 69 51 62 58 23
=........... - - - - - - 62 71 51 89 86 30
N........... - - - - - - 54 62 41 74 69 22
pIC50-split1-logBB-split2
1........... + + + + + + 62 71 51 74 88 26
O...=....... + + + + + + 62 71 51 42 52 19
C3......0... + + + + + + 60 71 51 103 103 41
C...(....... + + + + + + 59 62 43 83 93 36
C...1....... + + + + + + 59 61 43 74 88 26
N...(....... + + + + + + 50 54 38 47 50 18
1...(....... + + + + + + 41 46 28 33 28 14
N...C....... + + + + + + 41 43 29 61 68 19
F........... + + + + + + 37 38 28 21 11 5
C5......0... + + + + + + 36 40 31 68 66 36
N...1....... + + + + + + 36 33 22 26 27 5
O...C....... + + + + + + 22 23 20 36 40 12
(........... - - - - - - 62 71 51 84 94 36
=...(....... - - - - - - 62 69 51 56 71 23
=........... - - - - - - 62 71 51 85 96 28
N........... - - - - - - 54 62 41 70 78 23
pIC50-split1-logBB-split3
O...=....... + + + + + + 62 71 51 49 45 18
C3......0... + + + + + + 60 71 51 102 104 40
1 1 1 2 2 2 TRN1* iTRN1 CLB1 TRN2 iTRN2 CLB2
pIC50-split1-logBB-split3
C...(....... + + + + + + 59 62 43 90 89 35
C...1....... + + + + + + 59 61 43 77 83 27
N...(....... + + + + + + 50 54 38 58 43 17
1...(....... + + + + + + 41 46 28 34 27 14
N...C....... + + + + + + 41 43 29 61 63 21
C5......0... + + + + + + 36 40 31 71 66 32
O...C....... + + + + + + 22 23 20 31 37 14
(........... - - - - - - 62 71 51 92 89 35
=...(....... - - - - - - 62 69 51 66 63 18
=........... - - - - - - 62 71 51 84 93 30
N........... - - - - - - 54 62 41 69 75 24
(...(....... - - - - - - 39 44 34 23 16 7
pIC50-split2-logBB-split1
C...(....... + + + + + + 61 61 45 87 91 35
C...1....... + + + + + + 61 58 43 80 76 26
N...(....... + + + + + + 54 49 36 50 50 16
C...C....... + + + + + + 51 58 42 90 88 41
C5......0... + + + + + + 43 36 34 66 70 32
N...C....... + + + + + + 39 41 27 61 59 20
O...C....... + + + + + + 22 18 19 42 35 10
(........... - - - - - - 66 67 50 88 91 35
=........... - - - - - - 66 67 50 89 86 30
N........... - - - - - - 57 60 39 74 69 22
pIC50-split2-logBB-split2
1........... + + + + + + 66 67 50 74 88 26
C...(....... + + + + + + 61 61 45 83 93 36
C...1....... + + + + + + 61 58 43 74 88 26
N...(....... + + + + + + 54 49 36 47 50 18
C...C....... + + + + + + 51 58 42 89 96 37
2........... + + + + + + 45 51 32 56 71 15
C5......0... + + + + + + 43 36 34 68 66 36
N...C....... + + + + + + 39 41 27 61 68 19
F........... + + + + + + 34 37 28 21 11 5
O...C....... + + + + + + 22 18 19 36 40 12
(........... - - - - - - 66 67 50 84 94 36
=........... - - - - - - 66 67 50 85 96 28
N........... - - - - - - 57 60 39 70 78 23
1 1 1 2 2 2 TRN1* iTRN1 CLB1 TRN2 iTRN2 CLB2
pIC50-split2-logBB-split3
C...(....... + + + + + + 61 61 45 90 89 35
C...1....... + + + + + + 61 58 43 77 83 27
N...(....... + + + + + + 54 49 36 58 43 17
C...C....... + + + + + + 51 58 42 92 97 33
C5......0... + + + + + + 43 36 34 71 66 32
N...C....... + + + + + + 39 41 27 61 63 21
O...C....... + + + + + + 22 18 19 31 37 14
(........... - - - - - - 66 67 50 92 89 35
=........... - - - - - - 66 67 50 84 93 30
N........... - - - - - - 57 60 39 69 75 24
(...(....... - - - - - - 32 44 32 23 16 7
pIC50-split3-logBB-split1
O...=....... + + + + + + 61 63 55 45 49 17
C...1....... + + + + + + 58 60 46 80 76 26
N...(....... + + + + + + 50 48 43 50 50 16
N...C....... + + + + + + 37 42 33 61 59 20
C5......0... + + + + + + 35 37 34 66 70 32
N...1....... + + + + + + 32 31 29 23 23 6
(........... - - - - - - 61 63 55 88 91 35
=........... - - - - - - 61 63 55 89 86 30
N........... - - - - - - 54 53 48 74 69 22
pIC50-split3-logBB-split2
1........... + + + + + + 61 63 55 74 88 26
O...=....... + + + + + + 61 63 55 42 52 19
C...1....... + + + + + + 58 60 46 74 88 26
N...(....... + + + + + + 50 48 43 47 50 18
2........... + + + + + + 48 43 36 56 71 15
N...C....... + + + + + + 37 42 33 61 68 19
C5......0... + + + + + + 35 37 34 68 66 36
N...1....... + + + + + + 32 31 29 26 27 5
(........... - - - - - - 61 63 55 84 94 36
=........... - - - - - - 61 63 55 85 96 28
N........... - - - - - - 54 53 48 70 78 23
pIC50-split3-logBB-split3
O...=....... + + + + + + 61 63 55 49 45 18
C...1....... + + + + + + 58 60 46 77 83 27
N...(....... + + + + + + 50 48 43 58 43 17
1 1 1 2 2 2 TRN1* iTRN1 CLB1 TRN2 iTRN2 CLB2
pIC50-split3-logBB-split3
N...C....... + + + + + + 37 42 33 61 63 21
C5......0... + + + + + + 35 37 34 71 66 32
(........... - - - - - - 61 63 55 92 89 35
=........... - - - - - - 61 63 55 84 93 30
N........... - - - - - - 54 53 48 69 75 24

*)TRN1, iTRN1 and CLB1 are the numbers of a feature in the training, invisible training and calibration sets for endpoint 1; TRN2, iTRN2 and CLB2 mean the same for endpoint 2.