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SCFIB Overlaps. last updated:06 JAN 2019

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 12402 5624 4502 7108 29601 706 1426559 418319 260131 599 20850 456714 1545 7879 1807 449846 1602187 430452 7847 16968 65465 748 421540 221812 583018 68709 3551 3777 75 7082 47739 2306 8811
2 drugbank 6657 8887 5655 2234 1819 2187 4324 590 7916 4402 6703 382 4843 7558 1498 2388 1277 7101 8697 2329 854 2134 4912 494 4586 6501 4534 4961 426 2432 15 1220 3909 1001 2613
3 pdb 12402 5655 25971 1700 922 2445 4628 306 21185 6856 10351 345 3852 14295 658 2241 797 11687 23211 4512 1511 1364 5983 654 6881 10424 9321 6262 731 913 33 1908 6819 1778 2663
4 gtopdb 5624 2234 1700 6790 1365 1353 2879 492 5821 3487 4600 303 3101 5651 1064 1498 1089 5533 6733 1394 402 2079 3052 375 3996 4608 4749 3378 367 1366 5 733 2063 515 1612
5 pubchem_dotf 4502 1819 922 1365 5639 897 2259 410 4866 2383 4276 204 3177 4913 810 1026 884 5109 5558 1022 281 1380 3939 108 2625 4496 2556 3094 198 1456 4 430 1519 234 1327
6 kegg_ligand 7108 2187 2445 1353 897 12870 12436 459 11152 6369 8064 414 6122 9498 949 4525 734 8904 12692 3576 1838 1478 10201 994 5619 12174 3100 7947 2232 1426 152 3984 6571 3509 2838
7 chebi 29601 4324 4628 2879 2259 12436 55332 692 45797 23211 19052 577 11914 24208 1513 9701 1528 24177 54581 15958 3394 20897 19702 1234 21383 28814 10125 16906 5542 3824 210 14985 12470 6644 5432
8 nih_ncc 706 590 306 492 410 459 692 718 694 696 676 149 632 699 493 534 421 693 705 511 145 672 687 45 654 675 588 684 59 590 3 122 487 79 539
9 zinc 1426559 7916 21185 5821 4866 11152 45797 694 11501705 4562436 577552 582 31324 892144 1526 33995 1799 611742 10570205 5768182 19249 19477 192843 1183 6328811 449591 510738 307990 28577 3636 646 13118 57995 5219 22135
10 emolecules 418319 4402 6856 3487 2383 6369 23211 696 4562436 5010355 208767 586 20010 293188 1434 7687 1649 138009 4874311 4384100 13779 13193 104367 831 4135769 146739 64742 180290 3110 2836 57 4355 18785 2576 18902
11 ibm 260131 6703 10351 4600 4276 8064 19052 676 577552 208767 7464517 544 28743 5760752 1522 10361 1664 1028774 6953270 158377 16647 4788 130372 943 205616 347104 152298 261463 6217 3479 189 5641 31808 3625 20446
12 atlas 599 382 345 303 204 414 577 149 582 586 544 653 511 619 251 360 234 594 643 378 197 351 567 84 553 579 420 574 88 282 5 184 497 154 380
14 fdasrs 20850 4843 3852 3101 3177 6122 11914 632 31324 20010 28743 511 41825 33862 1400 6418 1535 28696 40976 11401 5625 3066 30046 651 18518 32853 7926 29036 2272 3351 84 3408 9113 2043 8074
15 surechembl 456714 7558 14295 5651 4913 9498 24208 699 892144 293188 5760752 619 33862 16549867 1628 12635 1828 1386343 15256970 240263 18997 6040 159220 1129 294264 468498 307079 322589 7545 3855 487 7138 40315 4432 22340
17 pharmgkb 1545 1498 658 1064 810 949 1513 493 1526 1434 1522 251 1400 1628 1636 1358 742 1565 1628 888 283 1096 1524 133 1349 1518 1156 1513 102 1390 5 279 1002 205 1067
18 hmdb 7879 2388 2241 1498 1026 4525 9701 534 33995 7687 10361 360 6418 12635 1358 96249 864 12212 95995 4176 2131 1495 10017 1385 6892 16879 3283 8721 9500 1631 194 5430 6440 2901 3086
20 selleck 1807 1277 797 1089 884 734 1528 421 1799 1649 1664 234 1535 1828 742 864 1851 1800 1827 912 263 1351 1346 100 1793 1651 1423 1644 127 976 4 310 1068 213 1345
21 pubchem_tpharma 449846 7101 11687 5533 5109 8904 24177 693 611742 138009 1028774 594 28696 1386343 1565 12212 1800 3471234 3399894 100425 20259 5266 92649 977 126491 785800 223572 148509 6569 3820 314 9532 43201 3697 17613
22 pubchem 1602187 8697 23211 6733 5558 12692 54581 705 10570205 4874311 6953270 643 40976 15256970 1628 95995 1827 3399894 77445633 7955735 41214 21442 356564 1416 6831446 2792678 623550 684483 37124 3875 805 14799 77122 6549 23310
23 mcule 430452 2329 4512 1394 1022 3576 15958 511 5768182 4384100 158377 378 11401 240263 888 4176 912 100425 7955735 31264325 9987 11006 72785 405 5561599 100226 60347 104166 1396 1647 18 2381 12247 1377 11235
24 nmrshiftdb2 7847 854 1511 402 281 1838 3394 145 19249 13779 16647 197 5625 18997 283 2131 263 20259 41214 9987 41740 528 13372 228 12596 24726 2340 15520 600 488 23 1254 4268 841 5375
25 lincs 16968 2134 1364 2079 1380 1478 20897 672 19477 13193 4788 351 3066 6040 1096 1495 1351 5266 21442 11006 528 21964 3685 160 12746 4598 6631 4035 332 1670 4 1139 2328 352 1885
26 actor 65465 4912 5983 3052 3939 10201 19702 687 192843 104367 130372 567 30046 159220 1524 10017 1346 92649 356564 72785 13372 3685 361755 1021 90744 163858 17515 229602 4812 3690 135 5966 18795 3428 16348
27 recon 748 494 654 375 108 994 1234 45 1183 831 943 84 651 1129 133 1385 100 977 1416 405 228 160 1021 1434 685 1216 466 824 552 183 12 1101 1112 1038 393
28 molport 421540 4586 6881 3996 2625 5619 21383 654 6328811 4135769 205616 553 18518 294264 1349 6892 1793 126491 6831446 5561599 12596 12746 90744 685 7159752 128980 63347 156322 2783 2731 51 4104 16861 2296 19903
29 nikkaji 221812 6501 10424 4608 4496 12174 28814 675 449591 146739 347104 579 32853 468498 1518 16879 1651 785800 2792678 100226 24726 4598 163858 1216 128980 3006542 87491 227064 11225 3724 645 11110 33488 5122 18377
31 bindingdb 583018 4534 9321 4749 2556 3100 10125 588 510738 64742 152298 420 7926 307079 1156 3283 1423 223572 623550 60347 2340 6631 17515 466 63347 87491 638763 20896 1162 1804 12 2336 32002 1129 3870
32 comptox 68709 4961 6262 3378 3094 7947 16906 684 307990 180290 261463 574 29036 322589 1513 8721 1644 148509 684483 104166 15520 4035 229602 824 156322 227064 20896 686557 4091 3392 79 4664 18041 2749 19037
33 lipidmaps 3551 426 731 367 198 2232 5542 59 28577 3110 6217 88 2272 7545 102 9500 127 6569 37124 1396 600 332 4812 552 2783 11225 1162 4091 37310 192 222 3462 3189 1971 794
34 drugcentral 3777 2432 913 1366 1456 1426 3824 590 3636 2836 3479 282 3351 3855 1390 1631 976 3820 3875 1647 488 1670 3690 183 2731 3724 1804 3392 192 3903 6 484 1535 323 1803
35 carotenoiddb 75 15 33 5 4 152 210 3 646 57 189 5 84 487 5 194 4 314 805 18 23 4 135 12 51 645 12 79 222 6 993 88 167 110 24
36 metabolights 7082 1220 1908 733 430 3984 14985 122 13118 4355 5641 184 3408 7138 279 5430 310 9532 14799 2381 1254 1139 5966 1101 4104 11110 2336 4664 3462 484 88 14988 5135 3638 1672
37 brenda 47739 3909 6819 2063 1519 6571 12470 487 57995 18785 31808 497 9113 40315 1002 6440 1068 43201 77122 12247 4268 2328 18795 1112 16861 33488 32002 18041 3189 1535 167 5135 114149 5189 5500
38 rhea 2306 1001 1778 515 234 3509 6644 79 5219 2576 3625 154 2043 4432 205 2901 213 3697 6549 1377 841 352 3428 1038 2296 5122 1129 2749 1971 323 110 3638 5189 6644 1167
39 chemicalbook 8811 2613 2663 1612 1327 2838 5432 539 22135 18902 20446 380 8074 22340 1067 3086 1345 17613 23310 11235 5375 1885 16348 393 19903 18377 3870 19037 794 1803 24 1672 5500 1167 23604