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

Table 3.

Lists of stable promoter of increase (all correlation weights are positive) or decrease (all correlation weights are negative) for pIC50 and logBB.

No. Feature, F CW(F) Run 1 CW(F) Run 2 CW(F) Run 3 Training Set Invisible Training Set Calibration Set
pIC50, split 1
1 1........... 0.24936 0.81527 1.00426 62 71 51
2 O...(....... 1.81598 2.00425 2.94093 62 71 51
3 O...=....... 0.62907 0.75437 1.18718 62 71 51
4 C3......0... 1.74618 3.12552 2.49983 60 71 51
5 C4......0... 3.12573 4.43867 1.99580 60 71 51
6 C...(....... 0.68970 0.62551 0.25068 59 62 43
7 C...1....... 1.37112 1.12572 1.43837 59 61 43
8 c...(....... 1.25445 1.43762 1.37518 57 63 46
9 c...1....... 0.37510 0.68855 0.24748 55 65 47
10 N...(....... 0.43569 0.12723 0.12950 50 54 38
11 1...(....... 0.62013 0.37156 0.50154 41 46 28
12 N...C....... 0.74564 0.93512 0.62564 41 43 29
13 S........... 1.87883 1.44122 2.56649 40 43 33
14 [...C....... 2.87716 1.68980 1.75250 38 34 25
15 F........... 0.68765 0.74914 0.37233 37 38 28
16 C5......0... 4.87431 4.87313 3.87512 36 40 31
1 (........... -0.50046 -0.62885 -0.05899 62 71 51
2 =...(....... -0.37242 -0.24593 -0.56678 62 69 51
3 =........... -2.24798 -1.12583 -2.05997 62 71 51
4 C........... -0.56673 -0.56218 -0.50032 62 71 51
5 c........... -0.06497 -0.18722 -0.31242 62 71 51
6 c...c....... -0.56687 -0.49790 -0.81516 62 71 51
7 N........... -0.68973 -1.12750 -0.68769 54 62 41
8 (...(....... -0.74772 -1.12089 -1.81062 39 44 34
9 [...H....... -1.56676 -1.25190 -0.31208 38 34 25
10 Cl..(....... -0.24951 -0.56565 -0.62721 35 27 26
11 C...=....... -2.37058 -2.74693 -3.44246 26 30 14
12 H...@@...... -1.06063 -0.37158 -1.43490 21 21 13
13 [...@....... -2.31200 -2.81686 -1.50485 19 11 9
14 =...1....... -1.31479 -1.74616 -1.00456 9 15 10
15 [...N....... -0.43407 -2.19238 -1.93745 9 12 6
16 C6...AH.4... -3.74966 -2.99712 -2.99987 8 6 5
No. Feature, F CW(F) Run 1 CW(F) Run 2 CW(F) Run 3 Training Set Invisible Training Set Calibration Set
pIC50, split 2
1 1........... 0.37791 0.75136 0.50087 66 67 50
2 O........... 1.93510 2.31473 1.06252 66 67 50
3 C...(....... 0.06720 0.43483 0.62375 61 61 45
4 C...1....... 1.56744 1.62065 1.75150 61 58 43
5 c...(....... 1.56080 1.18804 1.75301 60 60 46
6 N...(....... 0.50498 0.62805 0.43364 54 49 36
7 C...C....... 0.37205 0.62336 0.37277 51 58 42
8 2........... 0.43523 0.56398 0.12820 45 51 32
9 C5......0... 6.00472 5.99545 6.25140 43 36 34
10 N...C....... 1.37968 1.68793 1.87623 39 41 27
11 [...C....... 0.12456 0.49768 1.80975 37 38 23
12 [...H....... 1.62581 0.69162 1.00379 37 38 23
13 c...2....... 0.99918 0.56194 1.12751 35 36 24
14 F........... 0.49877 0.44089 1.30846 34 37 28
15 F...(....... 0.62920 0.69236 0.37820 33 35 27
16 S........... 3.12476 2.87269 3.37296 33 43 31
1 (........... -0.55900 -0.55795 -1.06147 66 67 50
2 =........... -0.31255 -1.99752 -1.87560 66 67 50
3 C........... -0.24649 -0.62194 -0.37101 66 67 50
4 C3......0... -4.12984 -4.74520 -3.49783 66 66 49
5 c........... -0.43299 -0.12822 -0.37044 66 67 50
6 c...c....... -0.56748 -0.50425 -0.99606 66 67 50
7 N........... -1.25121 -1.12588 -1.00118 57 60 39
8 H........... -1.37596 -0.25167 -1.18672 37 38 23
9 c...C....... -0.37586 -0.37213 -0.49682 37 38 25
10 [...(....... -1.37164 -1.62892 -0.87345 35 35 22
11 (...(....... -1.00341 -1.05836 -0.99682 32 44 32
12 C...=....... -1.87617 -0.49606 -0.87942 26 28 23
13 C...@@...... -1.93993 -0.24818 -0.05935 23 21 15
14 [...1....... -0.25399 -0.87790 -0.06226 22 25 17
15 $10011100100 -1.24578 -1.56069 -1.81534 13 10 7
16 C7...A..1... -0.24768 -1.18849 -0.62114 11 21 10
pIC50, split 3
1 1........... 0.80782 0.12046 1.00472 61 63 55
2 =...(....... 0.80859 0.43861 1.24558 61 63 53
3 O...(....... 2.81151 2.62129 2.31681 61 63 55
No. Feature, F CW(F) Run 1 CW(F) Run 2 CW(F) Run 3 Training Set Invisible Training Set Calibration Set
pIC50, split 3
4 O...=....... 0.93514 1.43913 0.68355 61 63 55
5 c........... 0.06327 0.00247 0.12191 61 63 55
6 C...1....... 0.81487 1.06109 1.12812 58 60 46
7 c...(....... 0.68932 0.75280 0.93721 57 59 47
8 c...1....... 0.06090 0.30887 0.37182 53 58 51
9 N...(....... 0.37516 0.87510 1.68538 50 48 43
10 2........... 0.94011 1.18721 1.05999 48 43 36
11 [...C....... 1.18350 0.74643 1.12063 39 35 26
12 N...C....... 1.25462 1.31352 1.62911 37 42 33
13 S........... 1.24827 2.00081 0.93984 36 39 36
14 C5......0... 3.43701 5.50479 6.44186 35 37 34
15 F...(....... 1.12015 0.55846 1.12187 35 33 27
16 S...(....... 1.99622 1.55892 1.68773 33 37 34
1 (........... -0.37339 -0.06365 -0.62191 61 63 55
2 =........... -1.62730 -2.31258 -2.12289 61 63 55
3 C........... -0.37397 -0.69070 -0.56000 61 63 55
4 c...c....... -0.62350 -0.50475 -1.12573 61 63 55
5 N........... -1.12086 -1.31212 -2.06263 54 53 48
6 C...C....... -0.24581 -0.06071 -0.37304 48 47 46
7 [...H....... -0.44110 -0.30958 -1.24568 39 35 26
8 @@.......... -0.87191 -0.19206 -0.62280 30 20 14
9 C...=....... -1.75324 -1.80866 -1.87391 28 25 22
10 [...1....... -0.12014 -0.56717 -0.31449 24 22 18
11 [...@....... -2.05908 -1.00253 -0.12596 16 10 13
12 C7...A..1... -1.06160 -1.43859 -0.62483 15 16 14
13 $10011100100 -0.62031 -0.25133 -2.50400 9 12 7
14 [...2....... -1.31346 -1.43451 -0.75249 9 8 7
15 C6...AH.4... -0.94103 -2.06365 -1.55992 8 7 7
16 S...C....... -1.12210 -1.62776 -1.19212 8 1 1
LogBB, split 1
1 C........... 0.69000 0.44177 0.44099 101 102 42
2 C4......0... 1.44233 1.93619 0.87009 100 104 43
3 C3......0... 9.24711 8.24931 6.37970 99 102 43
4 C...C....... 0.18958 0.24932 0.31713 90 88 41
5 C...(....... 1.06715 0.74746 1.24582 87 91 35
6 C...1....... 0.50407 0.68784 0.99825 80 76 26
No. Feature, F CW(F) Run 1 CW(F) Run 2 CW(F) Run 3 Training Set Invisible Training Set Calibration Set
LogBB, split 1
7 C...=....... 1.06451 1.00467 0.93251 80 80 24
8 C5......0... 5.18616 4.87599 3.06013 66 70 32
9 N...C....... 1.06163 1.25062 1.05830 61 59 20
10 N...(....... 1.87440 1.80861 1.50002 50 50 16
11 O...=....... 3.74850 3.12144 3.50390 45 49 17
12 O...C....... 1.87390 1.62698 1.50087 42 35 10
13 =...2....... 1.31662 2.37411 1.93516 41 37 12
14 C...3....... 1.56423 0.24589 0.69105 36 43 10
15 $10011000000 3.49649 2.87644 4.06526 32 23 7
16 C5....H.1... 0.93855 0.49718 0.24570 29 28 11
1 =........... -1.94237 -2.00425 -1.12592 89 86 30
2 (........... -1.94146 -1.44173 -1.93644 88 91 35
3 N........... -1.69081 -1.80786 -1.68985 74 69 22
4 O........... -3.93612 -3.12302 -3.87867 66 69 27
5 =...(....... -0.87699 -0.37408 -0.56436 62 58 23
6 C...2....... -1.87318 -2.18807 -1.87392 60 59 16
7 O...(....... -1.74592 -1.74659 -1.50041 43 49 19
8 2...(....... -2.06074 -0.87009 -1.37681 36 35 10
9 N...=....... -1.62360 -1.50313 -2.12455 30 35 11
10 =...3....... -0.68502 -0.93424 -1.18858 26 29 8
11 N...2....... -2.81032 -1.19035 -2.12915 24 19 6
12 [........... -0.81319 -1.12785 -1.31036 10 8 3
13 =...4....... -1.31236 -0.81692 -0.68350 9 19 5
14 N...H....... -1.12172 -0.87838 -1.62984 7 6 3
15 [...C....... -2.87947 -2.75490 -2.06543 7 5 3
16 Br.......... -0.49505 -0.49665 -1.94093 6 2 2
LogBB, split 2
1 C3......0... 10.87070 9.99674 11.00131 103 103 41
2 C........... 0.12071 0.12533 0.37494 101 106 41
3 C...C....... 0.93320 0.87535 0.50239 89 96 37
4 C...(....... 1.19210 1.25322 0.62690 83 93 36
5 C...=....... 0.37918 1.37448 0.44201 80 86 24
6 1........... 1.49679 0.12476 1.06684 74 88 26
7 C...1....... 1.18368 1.49925 1.56002 74 88 26
8 C5......0... 4.25337 4.68880 4.12680 68 66 36
9 N...C....... 1.74585 1.50379 1.31711 61 68 19
No. Feature, F CW(F) Run 1 CW(F) Run 2 CW(F) Run 3 Training Set Invisible Training Set Calibration Set
LogBB, split 2
10 2........... 1.37069 0.93599 0.87107 56 71 15
11 =...1....... 1.00094 1.00452 1.18761 48 61 19
12 N...(....... 2.00333 2.24552 1.81625 47 50 18
13 O...=....... 3.62311 3.49517 3.37670 42 52 19
14 =...2....... 1.18866 0.62164 0.18527 40 45 11
15 C...3....... 1.31047 0.87676 1.31327 38 47 9
16 O...C....... 2.12437 2.25455 1.81321 36 40 12
1 C4......0... -0.49732 -0.50309 -0.50008 103 106 41
2 C7......0... -3.50133 -3.24763 -2.87060 90 88 34
3 =........... -1.12942 -2.24834 -1.31595 85 96 28
4 (........... -1.62048 -1.81308 -1.18864 84 94 36
5 N........... -2.49537 -2.68449 -2.25354 70 78 23
6 O........... -3.62711 -4.25421 -3.56712 64 75 28
7 =...(....... -2.18783 -0.74894 -1.93659 56 71 23
8 C...2....... -2.49624 -2.30834 -1.81363 56 70 15
9 O...(....... -2.12646 -1.87628 -2.00250 41 54 18
10 N...=....... -1.12893 -0.99861 -0.99789 37 34 5
11 2...(....... -1.75032 -0.75119 -0.49969 35 43 8
12 =...3....... -1.00262 -0.62848 -0.25161 27 32 7
13 N...2....... -2.00309 -0.24532 -0.87223 22 29 5
14 S........... -0.80988 -2.37982 -1.12535 16 17 3
15 =...4....... -2.24740 -0.99940 -1.12895 12 17 3
16 [...C....... -3.81523 -3.37811 -2.81052 8 6 2
LogBB, split 3
1 C........... 0.00132 0.19167 0.25322 103 104 40
2 C3......0... 9.74655 10.49769 9.50124 102 104 40
3 C...C....... 1.00004 1.25242 1.00283 92 97 33
4 C...(....... 0.50101 1.37191 1.00401 90 89 35
5 C...1....... 1.31706 1.00284 1.49553 77 83 27
6 C...=....... 0.55849 1.49910 0.06478 76 87 25
7 C5......0... 6.00291 4.74699 5.25173 71 66 32
8 N...C....... 1.24857 0.87346 1.62565 61 63 21
9 N...(....... 0.75396 1.37567 1.68298 58 43 17
10 O...=....... 1.50315 2.50127 1.49589 49 45 18
11 =...2....... 3.25269 1.68316 2.25396 38 45 12
12 3........... 1.62996 0.75194 0.74545 36 45 10
No. Feature, F CW(F) Run 1 CW(F) Run 2 CW(F) Run 3 Training Set Invisible Training Set Calibration Set
LogBB, split 3
13 C...3....... 0.00153 0.25042 0.74564 36 45 10
14 1...(....... 1.87609 2.19099 3.00002 34 27 14
15 C6......0... 2.50113 4.75479 4.37791 33 27 16
16 O...C....... 0.62800 0.49543 0.74706 31 37 14
1 (........... -0.50197 -1.74939 -1.25398 92 89 35
2 C7......0... -3.00432 -2.24765 -2.50016 92 86 35
3 =........... -1.74993 -2.19227 -0.93260 84 93 30
4 N........... -1.50133 -2.62558 -3.30976 69 75 24
5 =...(....... -0.37305 -0.00161 -0.68413 66 63 18
6 O........... -3.49561 -3.49608 -3.05869 66 69 28
7 C...2....... -1.25479 -1.19206 -1.56163 55 66 17
8 O...(....... -1.62599 -1.87859 -2.25388 46 48 15
9 2...(....... -1.25291 -1.75055 -2.00114 37 36 11
10 N...=....... -3.00207 -2.49735 -2.24940 31 34 10
11 C5....H.1... -0.31727 -0.62372 -0.06462 29 29 6
12 =...3....... -1.25013 -2.25139 -0.31558 27 29 6
13 (...(....... -1.49562 -1.56378 -2.00367 23 16 7
14 N...2....... -2.18457 -2.87062 -2.50423 23 24 8
15 [........... -0.44089 -0.31661 -0.31291 8 11 3
16 [...H....... -0.75060 -0.74589 -0.12414 8 6 2