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SCFIB Overlaps. last updated:22 JUL 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 12157 5555 4502 7108 29452 706 1426559 418319 260131 599 19502 456066 1538 7879 1807 449846 1602185 430452 7838 16968 65465 748 421203 221812 509828 66128 3542 3777 75 7037 46226 2266 5132
2 drugbank 6657 8887 5626 2205 1819 2187 4314 590 7916 4402 6703 382 4790 7545 1493 2388 1277 7101 8697 2329 853 2134 4912 494 4264 6501 4373 4789 426 2432 15 1219 3841 997 1777
3 pdb 12157 5626 24844 1629 901 2394 4495 296 20759 6550 10070 343 3598 13746 641 2190 781 11426 22231 4258 1480 1317 5808 645 6348 10168 8406 5860 714 891 32 1865 6529 1732 1701
4 gtopdb 5555 2205 1629 6629 1354 1346 2840 489 5751 3456 4558 302 3002 5541 1049 1486 1080 5471 6577 1373 400 2065 3029 374 3726 4554 4496 3230 364 1351 5 724 1990 510 1014
5 pubchem_dotf 4502 1819 901 1354 5639 897 2250 410 4866 2383 4276 204 3116 4909 808 1026 884 5109 5558 1022 281 1380 3939 108 2324 4496 2467 2959 198 1456 4 427 1485 233 906
6 kegg_ligand 7108 2187 2394 1346 897 12870 12431 459 11152 6369 8064 414 5954 9486 949 4525 734 8904 12691 3576 1833 1478 10201 994 5487 12174 3004 7595 2231 1426 152 3970 6508 3481 1789
7 chebi 29452 4314 4495 2840 2250 12431 54699 692 45462 23093 18885 578 11460 23920 1511 9574 1528 23931 54011 15901 3351 20895 19529 1234 20838 28454 9828 15939 5487 3824 208 14870 12111 6506 3266
8 nih_ncc 706 590 296 489 410 459 692 718 694 696 676 149 629 699 493 534 421 693 705 511 145 672 687 45 647 675 579 680 59 590 3 122 479 77 443
9 zinc 1426559 7916 20759 5751 4866 11152 45462 694 11501705 4562436 577552 582 28041 889316 1519 33995 1799 611742 10570014 5768182 19237 19477 192843 1183 6332968 449591 472685 301300 28550 3636 646 13035 56116 5141 12129
10 emolecules 418319 4402 6550 3456 2383 6369 23093 696 4562436 5010355 208767 586 18266 291815 1432 7687 1649 138009 4874239 4384100 13775 13193 104367 831 4140861 146739 63669 177036 3103 2836 57 4315 18254 2538 10980
11 ibm 260131 6703 10070 4558 4276 8064 18885 676 577552 208767 7464517 544 26214 5759993 1516 10361 1664 1028774 6953007 158377 16642 4788 130372 943 202174 347104 143807 254544 6181 3479 189 5598 31118 3566 11579
12 atlas 599 382 343 302 204 414 578 149 582 586 544 653 508 619 251 360 234 594 643 378 197 351 567 84 547 579 406 555 88 282 5 184 492 151 299
14 fdasrs 19502 4790 3598 3002 3116 5954 11460 629 28041 18266 26214 508 37409 30845 1391 6249 1534 26741 36608 10133 5181 3022 26632 630 16107 29913 7172 24194 2182 3348 83 3256 8452 1947 4714
15 surechembl 456066 7545 13746 5541 4909 9486 23920 699 889316 291815 5759993 619 30845 16366350 1620 12612 1828 1385380 15033455 238923 18957 6033 158940 1128 287845 467109 234969 313418 7488 3855 487 7060 39099 4351 12313
17 pharmgkb 1538 1493 641 1049 808 949 1511 493 1519 1432 1516 251 1391 1620 1629 1357 741 1558 1621 886 283 1093 1521 133 1310 1512 1120 1487 102 1388 5 279 985 203 851
18 hmdb 7879 2388 2190 1486 1026 4525 9574 534 33995 7687 10361 360 6249 12612 1357 96249 864 12212 95984 4176 2127 1495 10017 1385 6735 16879 3134 8120 9501 1631 194 5393 6336 2883 1942
20 selleck 1807 1277 781 1080 884 734 1528 421 1799 1649 1664 234 1534 1828 741 864 1851 1800 1827 912 262 1351 1346 100 1788 1651 1375 1617 127 976 4 310 1028 211 948
21 pubchem_tpharma 449846 7101 11426 5471 5109 8904 23931 693 611742 138009 1028774 594 26741 1385380 1558 12212 1800 3471234 3399853 100425 20249 5266 92649 977 123900 785800 210622 144063 6541 3820 314 9471 42349 3634 10111
22 pubchem 1602185 8697 22231 6577 5558 12691 54011 705 10570014 4874239 6953007 643 36608 15033455 1621 95984 1827 3399853 76828319 7954765 41198 21442 356552 1416 6811668 2791924 528472 669013 36869 3875 805 14686 74523 6410 12510
23 mcule 430452 2329 4258 1373 1022 3576 15901 511 5768182 4384100 158377 378 10133 238923 886 4176 912 100425 7954765 31264325 9983 11006 72785 405 5562038 100226 59346 102399 1393 1647 18 2359 11882 1345 6929
24 nmrshiftdb2 7838 853 1480 400 281 1833 3351 145 19237 13775 16642 197 5181 18957 283 2127 262 20249 41198 9983 41724 525 13365 228 12502 24712 2264 15001 599 488 23 1236 4180 819 3510
25 lincs 16968 2134 1317 2065 1380 1478 20895 672 19477 13193 4788 351 3022 6033 1093 1495 1351 5266 21442 11006 525 21964 3685 160 12685 4598 6518 3926 332 1670 4 1137 2265 346 1213
26 actor 65465 4912 5808 3029 3939 10201 19529 687 192843 104367 130372 567 26632 158940 1521 10017 1346 92649 356552 72785 13365 3685 361755 1021 89267 163858 17057 221314 4805 3690 135 5917 18400 3376 9737
27 recon 748 494 645 374 108 994 1234 45 1183 831 943 84 630 1128 133 1385 100 977 1416 405 228 160 1021 1434 660 1216 454 781 553 183 12 1101 1104 1038 298
28 molport 421203 4264 6348 3726 2324 5487 20838 647 6332968 4140861 202174 547 16107 287845 1310 6735 1788 123900 6811668 5562038 12502 12685 89267 660 7065816 126319 61534 151784 2660 2555 49 3938 15942 2189 11400
29 nikkaji 221812 6501 10168 4554 4496 12174 28454 675 449591 146739 347104 579 29913 467109 1512 16879 1651 785800 2791924 100226 24712 4598 163858 1216 126319 3006542 83309 215299 11183 3724 645 11010 32568 5058 10387
31 bindingdb 509828 4373 8406 4496 2467 3004 9828 579 472685 63669 143807 406 7172 234969 1120 3134 1375 210622 528472 59346 2264 6518 17057 454 61534 83309 541647 19648 1103 1730 11 2215 30144 1071 2259
32 comptox 66128 4789 5860 3230 2959 7595 15939 680 301300 177036 254544 555 24194 313418 1487 8120 1617 144063 669013 102399 15001 3926 221314 781 151784 215299 19648 669724 3748 3295 66 4279 16853 2555 10735
33 lipidmaps 3542 426 714 364 198 2231 5487 59 28550 3103 6181 88 2182 7488 102 9501 127 6541 36869 1393 599 332 4805 553 2660 11183 1103 3748 37049 192 222 3443 3114 1957 386
34 drugcentral 3777 2432 891 1351 1456 1426 3824 590 3636 2836 3479 282 3348 3855 1388 1631 976 3820 3875 1647 488 1670 3690 183 2555 3724 1730 3295 192 3903 6 483 1507 320 1343
35 carotenoiddb 75 15 32 5 4 152 208 3 646 57 189 5 83 487 5 194 4 314 805 18 23 4 135 12 49 645 11 66 222 6 993 87 166 107 17
36 metabolights 7037 1219 1865 724 427 3970 14870 122 13035 4315 5598 184 3256 7060 279 5393 310 9471 14686 2359 1236 1137 5917 1101 3938 11010 2215 4279 3443 483 87 14873 5008 3590 966
37 brenda 46226 3841 6529 1990 1485 6508 12111 479 56116 18254 31118 492 8452 39099 985 6336 1028 42349 74523 11882 4180 2265 18400 1104 15942 32568 30144 16853 3114 1507 166 5008 110093 5048 3346
38 rhea 2266 997 1732 510 233 3481 6506 77 5141 2538 3566 151 1947 4351 203 2883 211 3634 6410 1345 819 346 3376 1038 2189 5058 1071 2555 1957 320 107 3590 5048 6506 787
39 chemicalbook 5132 1777 1701 1014 906 1789 3266 443 12129 10980 11579 299 4714 12313 851 1942 948 10111 12510 6929 3510 1213 9737 298 11400 10387 2259 10735 386 1343 17 966 3346 787 12605