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SCFIB Overlaps. last updated:11 NOV 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 12339 5594 4502 7108 29569 706 1426559 418319 260131 599 20850 456573 1545 7879 1807 449846 1602185 430452 7846 16968 65465 748 422364 221812 515835 66128 3547 3777 75 7065 47739 2298 7829
2 drugbank 6657 8887 5644 2223 1819 2187 4322 590 7916 4402 6703 382 4843 7546 1498 2388 1277 7101 8697 2329 853 2134 4912 494 4590 6501 4389 4789 426 2432 15 1220 3909 1002 2376
3 pdb 12339 5644 25634 1675 912 2428 4580 301 21064 6765 10256 345 3820 14119 653 2225 792 11600 22899 4442 1504 1345 5930 648 6791 10347 8621 6000 724 905 32 1892 6782 1763 2364
4 gtopdb 5594 2223 1675 6705 1363 1350 2870 492 5788 3472 4581 302 3077 5603 1061 1493 1087 5504 6651 1385 401 2074 3042 374 3973 4588 4544 3250 367 1361 5 731 2056 516 1358
5 pubchem_dotf 4502 1819 912 1363 5639 897 2259 410 4866 2383 4276 204 3177 4910 810 1026 884 5109 5558 1022 281 1380 3939 108 2627 4496 2477 2959 198 1456 4 430 1519 234 1187
6 kegg_ligand 7108 2187 2428 1350 897 12870 12436 459 11152 6369 8064 414 6122 9493 949 4525 734 8904 12692 3576 1837 1478 10201 994 5625 12174 3014 7595 2232 1426 152 3979 6571 3505 2615
7 chebi 29569 4322 4580 2870 2259 12436 55176 692 45735 23181 19009 577 11895 24135 1513 9682 1528 24127 54485 15944 3386 20897 19671 1234 21392 28734 9886 16033 5524 3824 209 14951 12446 6613 4872
8 nih_ncc 706 590 301 492 410 459 692 718 694 696 676 149 632 699 493 534 421 693 705 511 145 672 687 45 655 675 579 680 59 590 3 122 487 79 522
9 zinc 1426559 7916 21064 5788 4866 11152 45735 694 11501705 4562436 577552 582 31324 891392 1526 33995 1799 611742 10570066 5768182 19248 19477 192843 1183 6342620 449591 474794 301300 28566 3636 646 13094 57995 5202 19482
10 emolecules 418319 4402 6765 3472 2383 6369 23181 696 4562436 5010355 208767 586 20010 292905 1434 7687 1649 138009 4874272 4384100 13778 13193 104367 831 4143347 146739 63992 177036 3110 2836 57 4339 18785 2568 16696
11 ibm 260131 6703 10256 4581 4276 8064 19009 676 577552 208767 7464517 544 28743 5760594 1522 10361 1664 1028774 6953010 158377 16646 4788 130372 943 206007 347104 144619 254544 6206 3479 189 5626 31808 3611 18007
12 atlas 599 382 345 302 204 414 577 149 582 586 544 653 511 619 251 360 234 594 643 378 197 351 567 84 554 579 408 555 88 282 5 184 497 154 363
14 fdasrs 20850 4843 3820 3077 3177 6122 11895 632 31324 20010 28743 511 41836 33849 1400 6418 1535 28696 40955 11401 5624 3066 30046 651 18538 32853 7653 27532 2270 3351 84 3400 9113 2035 7262
15 surechembl 456573 7546 14119 5603 4910 9493 24135 699 891392 292905 5760594 619 33849 16512485 1628 12628 1828 1386079 15042182 239999 18988 6038 159142 1128 294521 468161 240406 313894 7529 3855 487 7111 40300 4413 19662
17 pharmgkb 1545 1498 653 1061 810 949 1513 493 1526 1434 1522 251 1400 1628 1636 1358 742 1565 1628 888 283 1096 1524 133 1350 1518 1122 1493 102 1390 5 279 1002 205 1031
18 hmdb 7879 2388 2225 1493 1026 4525 9682 534 33995 7687 10361 360 6418 12628 1358 96249 864 12212 95995 4176 2130 1495 10017 1385 6906 16879 3149 8120 9499 1631 194 5420 6440 2904 2864
20 selleck 1807 1277 792 1087 884 734 1528 421 1799 1649 1664 234 1535 1828 742 864 1851 1800 1827 912 262 1351 1346 100 1794 1651 1378 1617 127 976 4 310 1068 213 1157
21 pubchem_tpharma 449846 7101 11600 5504 5109 8904 24127 693 611742 138009 1028774 594 28696 1386079 1565 12212 1800 3471234 3399853 100425 20258 5266 92649 977 126746 785800 211697 144063 6558 3820 314 9510 43201 3681 15613
22 pubchem 1602185 8697 22899 6651 5558 12692 54485 705 10570066 4874272 6953010 643 40955 15042182 1628 95995 1827 3399853 76957637 7955283 41212 21442 356561 1416 6828590 2791913 538116 669013 37095 3875 805 14768 76997 6518 20497
23 mcule 430452 2329 4442 1385 1022 3576 15944 511 5768182 4384100 158377 378 11401 239999 888 4176 912 100425 7955283 31264325 9986 11006 72785 405 5570377 100226 59674 102399 1396 1647 18 2374 12247 1369 10121
24 nmrshiftdb2 7846 853 1504 401 281 1837 3386 145 19248 13778 16646 197 5624 18988 283 2130 262 20258 41212 9986 41738 527 13371 228 12609 24725 2293 15003 599 488 23 1248 4267 832 4891
25 lincs 16968 2134 1345 2074 1380 1478 20897 672 19477 13193 4788 351 3066 6038 1096 1495 1351 5266 21442 11006 527 21964 3685 160 12767 4598 6533 3926 332 1670 4 1139 2328 352 1632
26 actor 65465 4912 5930 3042 3939 10201 19671 687 192843 104367 130372 567 30046 159142 1524 10017 1346 92649 356561 72785 13371 3685 361755 1021 90874 163858 17188 221314 4811 3690 135 5948 18795 3416 14590
27 recon 748 494 648 374 108 994 1234 45 1183 831 943 84 651 1128 133 1385 100 977 1416 405 228 160 1021 1434 685 1216 455 781 552 183 12 1101 1112 1039 378
28 molport 422364 4590 6791 3973 2627 5625 21392 655 6342620 4143347 206007 554 18538 294521 1350 6906 1794 126746 6828590 5570377 12609 12767 90874 685 7158928 129215 62558 153870 2785 2732 51 4101 16878 2289 17676
29 nikkaji 221812 6501 10347 4588 4496 12174 28734 675 449591 146739 347104 579 32853 468161 1518 16879 1651 785800 2791913 100226 24725 4598 163858 1216 129215 3006542 83806 215299 11210 3724 645 11077 33488 5115 16225
31 bindingdb 515835 4389 8621 4544 2477 3014 9886 579 474794 63992 144619 408 7653 240406 1122 3149 1378 211697 538116 59674 2293 6533 17188 455 62558 83806 551506 19807 1107 1738 11 2232 31119 1089 3259
32 comptox 66128 4789 6000 3250 2959 7595 16033 680 301300 177036 254544 555 27532 313894 1493 8120 1617 144063 669013 102399 15003 3926 221314 781 153870 215299 19807 669724 3755 3295 66 4300 17313 2589 16439
33 lipidmaps 3547 426 724 367 198 2232 5524 59 28566 3110 6206 88 2270 7529 102 9499 127 6558 37095 1396 599 332 4811 552 2785 11210 1107 3755 37118 192 222 3455 3188 1967 707
34 drugcentral 3777 2432 905 1361 1456 1426 3824 590 3636 2836 3479 282 3351 3855 1390 1631 976 3820 3875 1647 488 1670 3690 183 2732 3724 1738 3295 192 3903 6 483 1535 323 1722
35 carotenoiddb 75 15 32 5 4 152 209 3 646 57 189 5 84 487 5 194 4 314 805 18 23 4 135 12 51 645 11 66 222 6 993 88 167 110 24
36 metabolights 7065 1220 1892 731 430 3979 14951 122 13094 4339 5626 184 3400 7111 279 5420 310 9510 14768 2374 1248 1139 5948 1101 4101 11077 2232 4300 3455 483 88 14955 5125 3631 1523
37 brenda 47739 3909 6782 2056 1519 6571 12446 487 57995 18785 31808 497 9113 40300 1002 6440 1068 43201 76997 12247 4267 2328 18795 1112 16878 33488 31119 17313 3188 1535 167 5125 114151 5178 4968
38 rhea 2298 1002 1763 516 234 3505 6613 79 5202 2568 3611 154 2035 4413 205 2904 213 3681 6518 1369 832 352 3416 1039 2289 5115 1089 2589 1967 323 110 3631 5178 6614 1097
39 chemicalbook 7829 2376 2364 1358 1187 2615 4872 522 19482 16696 18007 363 7262 19662 1031 2864 1157 15613 20497 10121 4891 1632 14590 378 17676 16225 3259 16439 707 1722 24 1523 4968 1097 20761