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FIKHB Overlaps. last updated:10 DEC 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 FIKHB (ie: identity of the connectivity layer of the InChIKey.) 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 1737454 6631 12292 5598 4034 7182 30687 677 1425912 422696 259482 582 23936 461781 1507 7838 1753 449052 1691842 438805 7811 16948 66191 739 425457 222455 581774 69479 3543 3765 73 7090 47947 2276 8254
2 drugbank 6631 8969 5548 2191 1208 2091 4289 340 7784 3958 6556 348 4852 7541 1437 2317 902 6977 8719 2252 804 2094 4790 481 4086 6380 4417 4716 421 2396 13 1176 3816 962 1981
3 pdb 12292 5548 25843 1655 658 2365 4527 187 21034 6174 10180 307 3708 13991 602 2190 579 11218 22869 4418 1460 1325 5627 644 6184 10158 9113 5738 724 888 31 1874 6683 1749 2016
4 gtopdb 5598 2191 1655 6774 926 1309 2843 270 5774 3003 4557 283 3054 5585 1030 1477 790 5400 6710 1372 386 2062 2942 365 3457 4547 4684 3160 365 1353 4 716 2015 500 1106
5 pubchem_dotf 4034 1208 658 926 5588 618 1859 318 3603 2068 3061 134 2958 4553 481 646 744 4695 5495 818 180 971 3576 65 2262 3318 1859 2623 177 877 2 341 1145 157 971
6 kegg_ligand 7182 2091 2365 1309 618 13076 12595 283 10950 6048 7834 384 6217 9630 893 4453 512 8921 12848 3560 1795 1418 10260 990 5291 12102 2980 7832 2228 1342 150 3956 6542 3490 2360
7 chebi 30687 4289 4527 2843 1859 12595 57774 576 45548 23064 18732 556 13046 25726 1467 9664 1371 25175 56676 16271 3351 20872 20698 1232 21129 28994 10027 17393 5535 3800 208 15055 12681 6629 4937
8 nih_ncc 677 340 187 270 318 283 576 704 409 644 397 92 556 655 281 313 342 635 685 437 93 406 613 26 586 412 334 590 52 343 1 75 323 47 437
9 zinc 1425912 7784 21034 5774 3603 10950 45548 409 11502483 4516415 575537 548 30685 881122 1455 33954 1355 591385 10569804 5768145 19187 19450 178571 1172 6262981 447285 507004 294430 28565 3621 641 13049 57170 5182 18463
10 emolecules 422696 3958 6174 3003 2068 6048 23064 644 4516415 5068286 198663 550 22518 297370 1262 7169 1625 138691 4926748 4413324 13529 12616 106441 705 4165843 142759 62880 184266 3007 2501 55 4076 18153 2332 18318
11 ibm 259482 6556 10180 4557 3061 7834 18732 397 575537 198663 7505114 505 27795 5633216 1446 10270 1230 996095 6983246 157620 16387 4754 120989 924 194609 340557 151062 250643 6209 3451 187 5601 31241 3567 16984
12 atlas 582 348 307 283 134 384 556 92 548 550 505 667 483 599 231 327 156 572 626 354 176 336 544 73 503 544 376 550 83 270 3 166 470 131 295
14 fdasrs 23936 4852 3708 3054 2958 6217 13046 556 30685 22518 27795 483 53105 40847 1347 6332 1486 33456 51889 11997 5552 3021 35155 641 20178 34454 7765 33691 2241 3309 82 3394 9326 2007 8058
15 surechembl 461781 7541 13991 5585 4553 9630 25726 655 881122 297370 5633216 599 40847 17654944 1592 12562 1806 1384536 15825726 243744 18847 6006 166232 1119 293704 466824 297967 330657 7524 3818 485 7128 40420 4385 21601
17 pharmgkb 1507 1437 602 1030 481 893 1467 281 1455 1262 1446 231 1347 1592 1618 1297 458 1510 1607 847 242 1067 1467 114 1163 1446 1095 1445 94 1350 3 251 944 178 773
18 hmdb 7838 2317 2190 1477 646 4453 9664 313 33954 7169 10270 327 6332 12562 1297 96242 559 12076 95952 4155 2095 1475 9839 1382 6421 16792 3224 8392 9493 1613 192 5421 6395 2900 2486
20 selleck 1753 902 579 790 744 512 1371 342 1355 1625 1230 156 1486 1806 458 559 1871 1752 1832 809 169 1017 1289 60 1794 1250 1065 1553 107 641 2 226 831 138 1078
21 pubchem_tpharma 449052 6977 11218 5400 4695 8921 25175 635 591385 138691 996095 572 33456 1384536 1510 12076 1752 3572238 3485788 100554 19999 5172 94863 966 125733 765482 214941 149350 6510 3713 312 9467 42535 3621 16812
22 pubchem 1691842 8719 22869 6710 5495 12848 56676 685 10569804 4926748 6983246 626 51889 15825726 1607 95952 1832 3485788 81064152 8192177 41220 21415 389516 1410 6885405 2832515 617574 723461 37117 3850 799 14839 77854 6504 22833
23 mcule 438805 2252 4418 1372 818 3560 16271 437 5768145 4413324 157620 354 11997 243744 847 4155 809 100554 8192177 31612061 9947 10978 72835 402 5594529 100192 60244 104805 1393 1626 16 2386 12286 1364 10354
24 nmrshiftdb2 7811 804 1460 386 180 1795 3351 93 19187 13529 16387 176 5552 18847 242 2095 169 19999 41220 9947 41821 509 13147 221 12331 24651 2281 15231 598 468 21 1238 4199 817 4761
25 lincs 16948 2094 1325 2062 971 1418 20872 406 19450 12616 4754 336 3021 6006 1067 1475 1017 5172 21415 10978 509 21950 3551 153 12118 4563 6594 3847 331 1659 4 1131 2277 342 1322
26 actor 66191 4790 5627 2942 3576 10260 20698 613 178571 106441 120989 544 35155 166232 1467 9839 1289 94863 389516 72835 13147 3551 398782 1000 90572 160363 16325 241143 4725 3596 133 5884 18754 3327 15704
27 recon 739 481 644 365 65 990 1232 26 1172 705 924 73 641 1119 114 1382 60 966 1410 402 221 153 1000 1433 568 1208 451 735 551 179 10 1099 1110 1037 314
28 molport 425457 4086 6184 3457 2262 5291 21129 586 6262981 4165843 194609 503 20178 293704 1163 6421 1794 125733 6885405 5594529 12331 12118 90572 568 7218735 124578 61349 157083 2690 2377 49 3838 16172 2051 19131
29 nikkaji 222455 6380 10158 4547 3318 12102 28994 412 447285 142759 340557 544 34454 466824 1446 16792 1250 765482 2832515 100192 24651 4563 160363 1208 124578 3063751 85682 223504 11185 3699 637 11058 33159 5073 15931
31 bindingdb 581774 4417 9113 4684 1859 2980 10027 334 507004 62880 151062 376 7765 297967 1095 3224 1065 214941 617574 60244 2281 6594 16325 451 61349 85682 632694 19749 1158 1767 10 2291 31392 1099 2887
32 comptox 69479 4716 5738 3160 2623 7832 17393 590 294430 184266 250643 550 33691 330657 1445 8392 1553 149350 723461 104805 15231 3847 241143 735 157083 223504 19749 726939 3942 3265 77 4420 17526 2537 18087
33 lipidmaps 3543 421 724 365 177 2228 5535 52 28565 3007 6209 83 2241 7524 94 9493 107 6510 37117 1393 598 331 4725 551 2690 11185 1158 3942 37307 190 219 3460 3183 1966 684
34 drugcentral 3765 2396 888 1353 877 1342 3800 343 3621 2501 3451 270 3309 3818 1350 1613 641 3713 3850 1626 468 1659 3596 179 2377 3699 1767 3265 190 3897 6 472 1491 310 1348
35 carotenoiddb 73 13 31 4 2 150 208 1 641 55 187 3 82 485 3 192 2 312 799 16 21 4 133 10 49 637 10 77 219 6 993 86 165 108 22
36 metabolights 7090 1176 1874 716 341 3956 15055 75 13049 4076 5601 166 3394 7128 251 5421 226 9467 14839 2386 1238 1131 5884 1099 3838 11058 2291 4420 3460 472 86 15058 5128 3629 1396
37 brenda 47947 3816 6683 2015 1145 6542 12681 323 57170 18153 31241 470 9326 40420 944 6395 831 42535 77854 12286 4199 2277 18754 1110 16172 33159 31392 17526 3183 1491 165 5128 115092 5176 4661
38 rhea 2276 962 1749 500 157 3490 6629 47 5182 2332 3567 131 2007 4385 178 2900 138 3621 6504 1364 817 342 3327 1037 2051 5073 1099 2537 1966 310 108 3629 5176 6630 953
39 chemicalbook 8254 1981 2016 1106 971 2360 4937 437 18463 18318 16984 295 8058 21601 773 2486 1078 16812 22833 10354 4761 1322 15704 314 19131 15931 2887 18087 684 1348 22 1396 4661 953 23260