UNICHEM
UniChem
spacer

SCFIB Overlaps. last updated:23 SEP 2018

Some structures are found in two sources. The overlaps can be calculated in a variety of ways depending upon the definition of structural identity. When viewing these numbers, please ensure you understand the provisos in their calculation.

On this page are shown overlaps calculated on the basis of structural identity defined as SCFIB (ie: identity of the connectivity layer of the InChIKey after all InChIs containing multiple components have been split into separate component InChIs.) For more information on the definition of these definitions of structural identity go here .

All overlaps shown are up to date (no source has been updated since these overlaps were last calculated).


Key to Matrices.

Matrix 1: The Intersection. The absolute number of structures common between sources X and Y.
Matrix 2: The Union. The absolute number of structures in the union of X and Y.
Matrix 3: The 'Jaccard Distance'. The difference between the Union and the Intersection, divided by the Union..
Matrix 4: The Percent of source 'X' (header row) which overlaps with source 'Y' (first two columns).
Matrix 5: The Percent of source 'Y' (first two columns) which overlaps with source 'X' (header row).
Matrix 6: Exclusivity: The absolute number of structures in source 'Y' (first two columns) which do NOT occur in source 'X' (header row).
Matrix 7: Exclusivity: The Percent of structures in source 'Y' (first two columns) which do NOT occur in source 'X' (header row).

NB: Default Heatmap settings apply to all matrices combined, and are not reset on selection of an alternative matrix view.

Matrix 1
Matrix 2
Matrix 3
Matrix 4
Matrix 5
Matrix 6
Matrix 7
Matrix 1: The Intersection. The absolute number of structures common between sources X and Y.
<------------------------------------------------------------ 'X' sources ------------------------------------------------------------->
src_id ('Y') src_name ('Y') 1             chembl 2             drugbank 3             pdb 4             gtopdb 5             pubchem_do 6             kegg_ligan 7             chebi 8             nih_ncc 9             zinc 10             emolecules 11             ibm 12             atlas 14             fdasrs 15             surechembl 17             pharmgkb 18             hmdb 20             selleck 21             pubchem_tp 22             pubchem 23             mcule 24             nmrshiftdb 25             lincs 26             actor 27             recon 28             molport 29             nikkaji 31             bindingdb 32             comptox 33             lipidmaps 34             drugcentra 35             carotenoid 36             metaboligh 37             brenda 38             rhea 39             chemicalbo
1 chembl 1645966 6657 12252 5594 4502 7108 29543 706 1426559 418319 260131 599 20071 456286 1544 7879 1807 449846 1602185 430452 7846 16968 65465 748 422518 221812 510135 66128 3547 3777 75 7037 47739 2273 7336
2 drugbank 6657 8887 5635 2223 1819 2187 4317 590 7916 4402 6703 382 4819 7546 1498 2388 1277 7101 8697 2329 853 2134 4912 494 4607 6501 4374 4789 426 2432 15 1219 3909 999 2275
3 pdb 12252 5635 25266 1662 906 2413 4540 297 20910 6646 10158 343 3694 13941 647 2209 786 11521 22587 4338 1488 1329 5862 648 6670 10255 8461 5920 721 897 32 1878 6745 1748 2255
4 gtopdb 5594 2223 1662 6705 1363 1350 2862 492 5788 3472 4581 302 3064 5599 1061 1493 1087 5504 6651 1385 401 2074 3042 374 3991 4588 4517 3250 367 1361 5 729 2056 513 1272
5 pubchem_dotf 4502 1819 906 1363 5639 897 2254 410 4866 2383 4276 204 3160 4909 810 1026 884 5109 5558 1022 281 1380 3939 108 2639 4496 2467 2959 198 1456 4 427 1519 234 1153
6 kegg_ligand 7108 2187 2413 1350 897 12870 12433 459 11152 6369 8064 414 6026 9491 949 4525 734 8904 12691 3576 1837 1478 10201 994 5622 12174 3005 7595 2232 1426 152 3970 6571 3488 2476
7 chebi 29543 4317 4540 2862 2254 12433 55050 692 45663 23160 18975 577 11678 24080 1512 9644 1528 24078 54370 15933 3381 20896 19637 1234 21385 28659 9850 16008 5508 3823 209 14870 12427 6528 4634
8 nih_ncc 706 590 297 492 410 459 692 718 694 696 676 149 629 699 493 534 421 693 705 511 145 672 687 45 655 675 579 680 59 590 3 122 487 78 519
9 zinc 1426559 7916 20910 5788 4866 11152 45663 694 11501705 4562436 577552 582 29261 890501 1525 33995 1799 611742 10570055 5768182 19248 19477 192843 1183 6345717 449591 473052 301300 28566 3636 646 13035 57995 5159 18047
10 emolecules 418319 4402 6646 3472 2383 6369 23160 696 4562436 5010355 208767 586 18924 292476 1433 7687 1649 138009 4874269 4384100 13778 13193 104367 831 4144695 146739 63697 177036 3110 2836 57 4315 18785 2543 16171
11 ibm 260131 6703 10158 4581 4276 8064 18975 676 577552 208767 7464517 544 27296 5760381 1521 10361 1664 1028774 6953006 158377 16646 4788 130372 943 205789 347104 144030 254544 6206 3479 189 5598 31808 3580 17022
12 atlas 599 382 343 302 204 414 577 149 582 586 544 653 511 619 251 360 234 594 643 378 197 351 567 84 555 579 406 555 88 282 5 184 497 152 361
14 fdasrs 20071 4819 3694 3064 3160 6026 11678 629 29261 18924 27296 511 39261 32145 1398 6355 1535 27670 38414 10561 5379 3042 27788 646 17680 31085 7400 25297 2238 3348 83 3326 8836 1988 6761
15 surechembl 456286 7546 13941 5599 4909 9491 24080 699 890501 292476 5760381 619 32145 16473048 1627 12625 1828 1385774 15039327 239652 18974 6036 159072 1128 293716 467729 237921 313693 7526 3855 487 7067 40265 4370 18173
17 pharmgkb 1544 1498 647 1061 810 949 1512 493 1525 1433 1521 251 1398 1627 1635 1358 742 1564 1627 887 283 1096 1523 133 1352 1517 1121 1492 102 1390 5 279 1002 204 1015
18 hmdb 7879 2388 2209 1493 1026 4525 9644 534 33995 7687 10361 360 6355 12625 1358 96249 864 12212 95984 4176 2130 1495 10017 1385 6894 16879 3134 8120 9499 1631 194 5393 6440 2889 2711
20 selleck 1807 1277 786 1087 884 734 1528 421 1799 1649 1664 234 1535 1828 742 864 1851 1800 1827 912 262 1351 1346 100 1798 1651 1375 1617 127 976 4 310 1068 212 1135
21 pubchem_tpharma 449846 7101 11521 5504 5109 8904 24078 693 611742 138009 1028774 594 27670 1385774 1564 12212 1800 3471234 3399853 100425 20257 5266 92649 977 126684 785800 211016 144063 6558 3820 314 9471 43201 3647 14741
22 pubchem 1602185 8697 22587 6651 5558 12691 54370 705 10570055 4874269 6953006 643 38414 15039327 1627 95984 1827 3399853 76951745 7955275 41211 21442 356557 1416 6828543 2791913 531769 669013 37095 3875 805 14686 76991 6432 18592
23 mcule 430452 2329 4338 1385 1022 3576 15933 511 5768182 4384100 158377 378 10561 239652 887 4176 912 100425 7955275 31264325 9986 11006 72785 405 5569563 100226 59380 102399 1396 1647 18 2359 12247 1350 9843
24 nmrshiftdb2 7846 853 1488 401 281 1837 3381 145 19248 13778 16646 197 5379 18974 283 2130 262 20257 41211 9986 41737 527 13371 228 12607 24724 2272 15003 599 488 23 1239 4267 824 4806
25 lincs 16968 2134 1329 2074 1380 1478 20896 672 19477 13193 4788 351 3042 6036 1096 1495 1351 5266 21442 11006 527 21964 3685 160 12789 4598 6519 3926 332 1670 4 1137 2328 348 1580
26 actor 65465 4912 5862 3042 3939 10201 19637 687 192843 104367 130372 567 27788 159072 1523 10017 1346 92649 356557 72785 13371 3685 361755 1021 90869 163858 17064 221314 4811 3690 135 5917 18795 3390 14059
27 recon 748 494 648 374 108 994 1234 45 1183 831 943 84 646 1128 133 1385 100 977 1416 405 228 160 1021 1434 686 1216 454 781 552 183 12 1101 1112 1038 368
28 molport 422518 4607 6670 3991 2639 5622 21385 655 6345717 4144695 205789 555 17680 293716 1352 6894 1798 126684 6828543 5569563 12607 12789 90869 686 7091170 129101 62257 153809 2769 2742 51 4060 16884 2269 16685
29 nikkaji 221812 6501 10255 4588 4496 12174 28659 675 449591 146739 347104 579 31085 467729 1517 16879 1651 785800 2791913 100226 24724 4598 163858 1216 129101 3006542 83326 215299 11210 3724 645 11010 33488 5073 15188
31 bindingdb 510135 4374 8461 4517 2467 3005 9850 579 473052 63697 144030 406 7400 237921 1121 3134 1375 211016 531769 59380 2272 6519 17064 454 62257 83326 545038 19658 1104 1730 11 2216 31045 1076 3051
32 comptox 66128 4789 5920 3250 2959 7595 16008 680 301300 177036 254544 555 25297 313693 1492 8120 1617 144063 669013 102399 15003 3926 221314 781 153809 215299 19658 669724 3755 3295 66 4279 17313 2565 15781
33 lipidmaps 3547 426 721 367 198 2232 5508 59 28566 3110 6206 88 2238 7526 102 9499 127 6558 37095 1396 599 332 4811 552 2769 11210 1104 3755 37118 192 222 3446 3188 1960 610
34 drugcentral 3777 2432 897 1361 1456 1426 3823 590 3636 2836 3479 282 3348 3855 1390 1631 976 3820 3875 1647 488 1670 3690 183 2742 3724 1730 3295 192 3903 6 483 1535 321 1672
35 carotenoiddb 75 15 32 5 4 152 209 3 646 57 189 5 83 487 5 194 4 314 805 18 23 4 135 12 51 645 11 66 222 6 993 87 167 109 21
36 metabolights 7037 1219 1878 729 427 3970 14870 122 13035 4315 5598 184 3326 7067 279 5393 310 9471 14686 2359 1239 1137 5917 1101 4060 11010 2216 4279 3446 483 87 14873 5107 3599 1410
37 brenda 47739 3909 6745 2056 1519 6571 12427 487 57995 18785 31808 497 8836 40265 1002 6440 1068 43201 76991 12247 4267 2328 18795 1112 16884 33488 31045 17313 3188 1535 167 5107 114151 5154 4792
38 rhea 2273 999 1748 513 234 3488 6528 78 5159 2543 3580 152 1988 4370 204 2889 212 3647 6432 1350 824 348 3390 1038 2269 5073 1076 2565 1960 321 109 3599 5154 6528 1046
39 chemicalbook 7336 2275 2255 1272 1153 2476 4634 519 18047 16171 17022 361 6761 18173 1015 2711 1135 14741 18592 9843 4806 1580 14059 368 16685 15188 3051 15781 610 1672 21 1410 4792 1046 18747