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FIKHB Overlaps. last updated:15 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 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 12081 5530 4034 7182 30546 677 1425912 422696 259482 582 22542 461080 1501 7871 1753 449052 1691842 438805 7802 16948 66191 739 424559 222455 509790 66554 3534 3765 73 7045 46423 2242 5205
2 drugbank 6631 8969 5523 2163 1208 2091 4280 340 7784 3958 6556 348 4801 7526 1434 2341 902 6977 8719 2252 803 2094 4790 481 3727 6380 4269 4491 421 2396 13 1175 3748 958 1406
3 pdb 12081 5523 24863 1598 649 2322 4419 182 20682 5947 9953 305 3470 13505 589 2139 569 11009 22042 4220 1433 1291 5486 638 5723 9946 8305 5327 710 871 30 1837 6409 1710 1387
4 gtopdb 5530 2163 1598 6615 918 1304 2805 268 5704 2977 4516 282 2956 5479 1017 1457 783 5339 6556 1353 384 2048 2921 364 3138 4495 4438 2979 363 1339 4 708 1942 495 773
5 pubchem_dotf 4034 1208 649 918 5588 618 1852 318 3603 2068 3061 134 2886 4548 480 661 744 4695 5495 818 180 971 3576 65 2005 3318 1786 2499 177 877 2 338 1117 156 719
6 kegg_ligand 7182 2091 2322 1304 618 13076 12590 283 10950 6048 7834 384 6049 9621 893 4464 512 8921 12848 3560 1790 1418 10260 990 5137 12102 2887 7396 2227 1342 150 3942 6478 3462 1538
7 chebi 30546 4280 4419 2805 1852 12590 57210 575 45228 22954 18578 557 12589 25452 1465 9579 1371 24941 56135 16216 3307 20869 20532 1232 20501 28658 9741 16219 5483 3799 206 14940 12319 6491 3191
8 nih_ncc 677 340 182 268 318 283 575 704 409 644 397 92 555 655 281 314 342 635 685 437 93 406 613 26 576 412 329 583 52 343 1 75 318 45 359
9 zinc 1425912 7784 20682 5704 3603 10950 45228 409 11502483 4516415 575537 548 27391 878493 1450 33971 1355 591385 10569740 5768145 19175 19450 178571 1172 6262543 447285 471135 287759 28538 3621 641 12966 55327 5106 11111
10 emolecules 422696 3958 5947 2977 2068 6048 22954 644 4516415 5068286 198663 550 20749 296059 1260 7213 1625 138691 4926708 4413324 13525 12616 106441 705 4168918 142759 61867 180032 3000 2501 55 4037 17630 2298 11484
11 ibm 259482 6556 9953 4516 3061 7834 18578 397 575537 198663 7505114 505 25278 5632409 1442 10272 1230 996095 6983243 157620 16382 4754 120989 924 191514 340557 143258 243797 6173 3451 187 5558 30558 3510 10559
12 atlas 582 348 305 282 134 384 557 92 548 550 505 667 480 599 231 328 156 572 626 354 176 336 544 73 497 544 363 528 83 270 3 166 465 128 228
14 fdasrs 22542 4801 3470 2956 2886 6049 12589 555 27391 20749 25278 480 48222 37641 1340 6193 1485 31404 47058 10712 5105 2976 31661 622 17519 31482 7018 28005 2152 3307 81 3244 8651 1913 4991
15 surechembl 461080 7526 13505 5479 4548 9621 25452 655 878493 296059 5632409 599 37641 17468181 1585 12617 1805 1383627 15814278 242481 18811 5996 165955 1118 287471 465452 231355 319723 7467 3817 485 7051 39204 4310 12916
17 pharmgkb 1501 1434 589 1017 480 893 1465 281 1450 1260 1442 231 1340 1585 1611 1319 458 1504 1600 845 242 1065 1464 114 1100 1441 1064 1411 94 1349 3 251 927 176 600
18 hmdb 7871 2341 2139 1457 661 4464 9579 314 33971 7213 10272 328 6193 12617 1319 96335 568 12129 96023 4156 2089 1469 9901 1384 6290 16803 3078 7759 9517 1599 192 5395 6296 2869 1600
20 selleck 1753 902 569 783 744 512 1371 342 1355 1625 1230 156 1485 1805 458 568 1871 1752 1832 809 168 1017 1289 60 1786 1250 1022 1510 107 641 2 226 798 136 854
21 pubchem_tpharma 449052 6977 11009 5339 4695 8921 24941 635 591385 138691 996095 572 31404 1383627 1504 12129 1752 3572238 3485788 100554 19989 5172 94863 966 122943 765482 202809 143862 6482 3713 312 9406 41688 3563 10475
22 pubchem 1691842 8719 22042 6556 5495 12848 56135 685 10569740 4926708 6983243 626 47058 15814278 1600 96023 1832 3485788 80926225 8191649 41205 21415 389485 1410 6858684 2832518 528406 705031 36862 3850 799 14726 75282 6364 13248
23 mcule 438805 2252 4220 1353 818 3560 16216 437 5768145 4413324 157620 354 10712 242481 845 4156 809 100554 8191649 31612061 9943 10978 72835 402 5590472 100192 59282 102797 1390 1626 16 2364 11919 1339 6829
24 nmrshiftdb2 7802 803 1433 384 180 1790 3307 93 19175 13525 16382 176 5105 18811 242 2089 168 19989 41205 9943 41805 506 13140 221 12236 24637 2211 14665 597 468 21 1220 4109 803 3290
25 lincs 16948 2094 1291 2048 971 1418 20869 406 19450 12616 4754 336 2976 5996 1065 1469 1017 5172 21415 10978 506 21950 3551 153 11971 4563 6486 3711 331 1659 4 1129 2213 336 937
26 actor 66191 4790 5486 2921 3576 10260 20532 613 178571 106441 120989 544 31661 165955 1464 9901 1289 94863 389485 72835 13140 3551 398782 1000 89050 160363 15922 230654 4718 3596 133 5835 18368 3281 10022
27 recon 739 481 638 364 65 990 1232 26 1172 705 924 73 622 1118 114 1384 60 966 1410 402 221 153 1000 1433 551 1208 439 676 552 179 10 1099 1102 1032 239
28 molport 424559 3727 5723 3138 2005 5137 20501 576 6262543 4168918 191514 497 17519 287471 1100 6290 1786 122943 6858684 5590472 12236 11971 89050 551 7115793 122010 59510 152000 2567 2179 47 3682 15262 1960 11805
29 nikkaji 222455 6380 9946 4495 3318 12102 28658 412 447285 142759 340557 544 31482 465452 1441 16803 1250 765482 2832518 100192 24637 4563 160363 1208 122010 3063751 82366 211060 11143 3699 637 10958 32262 4997 9790
31 bindingdb 509790 4269 8305 4438 1786 2887 9741 329 471135 61867 143258 363 7018 231355 1064 3078 1022 202809 528406 59282 2211 6486 15922 439 59510 82366 541747 18555 1099 1701 9 2175 29591 1044 1828
32 comptox 66554 4491 5327 2979 2499 7396 16219 583 287759 180032 243797 528 28005 319723 1411 7759 1510 143862 705031 102797 14665 3711 230654 676 152000 211060 18555 706491 3574 3163 64 3985 16200 2322 10857
33 lipidmaps 3534 421 710 363 177 2227 5483 52 28538 3000 6173 83 2152 7467 94 9517 107 6482 36862 1390 597 331 4718 552 2567 11143 1099 3574 37046 190 219 3441 3108 1951 350
34 drugcentral 3765 2396 871 1339 877 1342 3799 343 3621 2501 3451 270 3307 3817 1349 1599 641 3713 3850 1626 468 1659 3596 179 2179 3699 1701 3163 190 3897 6 471 1461 307 1010
35 carotenoiddb 73 13 30 4 2 150 206 1 641 55 187 3 81 485 3 192 2 312 799 16 21 4 133 10 47 637 9 64 219 6 993 85 164 103 15
36 metabolights 7045 1175 1837 708 338 3942 14940 75 12966 4037 5558 166 3244 7051 251 5395 226 9406 14726 2364 1220 1129 5835 1099 3682 10958 2175 3985 3441 471 85 14943 5001 3571 839
37 brenda 46423 3748 6409 1942 1117 6478 12319 318 55327 17630 30558 465 8651 39204 927 6296 798 41688 75282 11919 4109 2213 18368 1102 15262 32262 29591 16200 3108 1461 164 5001 111015 5034 2995
38 rhea 2242 958 1710 495 156 3462 6491 45 5106 2298 3510 128 1913 4310 176 2869 136 3563 6364 1339 803 336 3281 1032 1960 4997 1044 2322 1951 307 103 3571 5034 6491 658
39 chemicalbook 5205 1406 1387 773 719 1538 3191 359 11111 11484 10559 228 4991 12916 600 1600 854 10475 13248 6829 3290 937 10022 239 11805 9790 1828 10857 350 1010 15 839 2995 658 13426