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FIKHB Overlaps. last updated:14 OCT 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 12206 5568 4034 7182 30650 677 1425912 422696 259482 582 23148 461528 1506 7838 1753 449052 1691842 438805 7810 16948 66191 739 425909 222455 510102 66554 3539 3765 73 7045 47947 2251 7605
2 drugbank 6631 8969 5533 2180 1208 2091 4284 340 7784 3958 6556 348 4828 7528 1437 2317 902 6977 8719 2252 803 2094 4790 481 4093 6380 4270 4491 421 2396 13 1175 3816 959 1875
3 pdb 12206 5533 25432 1633 652 2349 4478 183 20874 6055 10062 305 3577 13771 595 2168 574 11127 22498 4318 1446 1306 5554 641 6071 10060 8374 5398 718 878 30 1854 6640 1727 1898
4 gtopdb 5568 2180 1633 6689 925 1307 2827 270 5741 2990 4538 282 3016 5537 1027 1472 788 5371 6628 1363 385 2057 2932 364 3436 4527 4458 2997 365 1348 4 712 2008 497 1007
5 pubchem_dotf 4034 1208 652 925 5588 618 1856 318 3603 2068 3061 134 2935 4550 481 646 744 4695 5495 818 180 971 3576 65 2265 3318 1786 2499 177 877 2 338 1145 157 934
6 kegg_ligand 7182 2091 2349 1307 618 13076 12592 283 10950 6048 7834 384 6119 9627 893 4453 512 8921 12848 3560 1794 1418 10260 990 5300 12102 2888 7396 2228 1342 150 3942 6542 3471 2207
7 chebi 30650 4284 4478 2827 1856 12592 57649 575 45482 23033 18686 556 12824 25653 1466 9644 1371 25121 56568 16257 3342 20870 20662 1232 21129 28912 9764 16302 5519 3798 207 14940 12651 6542 4641
8 nih_ncc 677 340 183 270 318 283 575 704 409 644 397 92 554 655 281 313 342 635 685 437 93 406 613 26 586 412 329 583 52 343 1 75 323 46 436
9 zinc 1425912 7784 20874 5741 3603 10950 45482 409 11502483 4516415 575537 548 28611 880433 1454 33954 1355 591385 10569791 5768145 19186 19450 178571 1172 6272182 447285 471506 287759 28554 3621 641 12966 57170 5137 16633
10 emolecules 422696 3958 6055 2990 2068 6048 23033 644 4516415 5068286 198663 550 21428 297101 1261 7169 1625 138691 4926745 4413324 13528 12616 106441 705 4171470 142759 61894 180032 3007 2501 55 4037 18153 2307 17346
11 ibm 259482 6556 10062 4538 3061 7834 18686 397 575537 198663 7505114 505 26346 5632971 1445 10270 1230 996095 6983244 157620 16386 4754 120989 924 195135 340557 143480 243797 6198 3451 187 5558 31241 3536 15627
12 atlas 582 348 305 282 134 384 556 92 548 550 505 667 483 599 231 327 156 572 626 354 176 336 544 73 505 544 363 528 83 270 3 166 470 129 294
14 fdasrs 23148 4828 3577 3016 2935 6119 12824 554 28611 21428 26346 483 50453 39100 1345 6269 1485 32418 49247 11153 5305 2996 32871 636 19302 32673 7244 29156 2207 3306 81 3311 9049 1960 7394
15 surechembl 461528 7528 13771 5537 4550 9627 25653 655 880433 297101 5632971 599 39100 17622468 1591 12554 1806 1384304 15823178 243505 18843 6003 166163 1118 294164 466490 234661 320205 7507 3818 485 7058 40381 4341 19519
17 pharmgkb 1506 1437 595 1027 481 893 1466 281 1454 1261 1445 231 1345 1591 1617 1297 458 1509 1606 846 242 1067 1466 114 1165 1445 1065 1414 94 1350 3 251 944 177 752
18 hmdb 7838 2317 2168 1472 646 4453 9644 313 33954 7169 10270 327 6269 12554 1297 96242 559 12076 95941 4155 2094 1475 9839 1382 6435 16792 3083 7727 9492 1613 192 5384 6395 2885 2313
20 selleck 1753 902 574 788 744 512 1371 342 1355 1625 1230 156 1485 1806 458 559 1871 1752 1832 809 168 1017 1289 60 1795 1250 1022 1510 107 641 2 226 831 137 1049
21 pubchem_tpharma 449052 6977 11127 5371 4695 8921 25121 635 591385 138691 996095 572 32418 1384304 1509 12076 1752 3572238 3485788 100554 19997 5172 94863 966 125964 765482 203199 143862 6499 3713 312 9406 42535 3587 15530
22 pubchem 1691842 8719 22498 6628 5495 12848 56568 685 10569791 4926745 6983244 626 49247 15823178 1606 95941 1832 3485788 81052144 8192161 41218 21415 389511 1410 6875911 2832510 531707 705035 37088 3850 799 14727 77772 6416 20232
23 mcule 438805 2252 4318 1363 818 3560 16257 437 5768145 4413324 157620 354 11153 243505 846 4155 809 100554 8192161 31612061 9946 10978 72835 402 5598890 100192 59315 102797 1393 1626 16 2364 12286 1345 9854
24 nmrshiftdb2 7810 803 1446 385 180 1794 3342 93 19186 13528 16386 176 5305 18843 242 2094 168 19997 41218 9946 41818 508 13146 221 12344 24649 2219 14667 597 468 21 1223 4198 808 4567
25 lincs 16948 2094 1306 2057 971 1418 20870 406 19450 12616 4754 336 2996 6003 1067 1475 1017 5172 21415 10978 508 21950 3551 153 12132 4563 6487 3711 331 1659 4 1129 2277 338 1274
26 actor 66191 4790 5554 2932 3576 10260 20662 613 178571 106441 120989 544 32871 166163 1466 9839 1289 94863 389511 72835 13146 3551 398782 1000 90700 160363 15928 230654 4724 3596 133 5835 18754 3302 14825
27 recon 739 481 641 364 65 990 1232 26 1172 705 924 73 636 1118 114 1382 60 966 1410 402 221 153 1000 1433 571 1208 439 676 551 179 10 1099 1110 1036 306
28 molport 425909 4093 6071 3436 2265 5300 21129 586 6272182 4171470 195135 505 19302 294164 1165 6435 1795 125964 6875911 5598890 12344 12132 90700 571 7210107 124843 60256 154140 2691 2380 49 3811 16192 2036 17627
29 nikkaji 222455 6380 10060 4527 3318 12102 28912 412 447285 142759 340557 544 32673 466490 1445 16792 1250 765482 2832510 100192 24649 4563 160363 1208 124843 3063751 82382 211060 11170 3699 637 10958 33159 5030 14536
31 bindingdb 510102 4270 8374 4458 1786 2888 9764 329 471506 61894 143480 363 7244 234661 1065 3083 1022 203199 531707 59315 2219 6487 15928 439 60256 82382 545143 18564 1100 1701 9 2176 30485 1049 2571
32 comptox 66554 4491 5398 2997 2499 7396 16302 583 287759 180032 243797 528 29156 320205 1414 7727 1510 143862 705035 102797 14667 3711 230654 676 154140 211060 18564 706491 3581 3163 64 3985 16641 2337 16284
33 lipidmaps 3539 421 718 365 177 2228 5519 52 28554 3007 6198 83 2207 7507 94 9492 107 6499 37088 1393 597 331 4724 551 2691 11170 1100 3581 37115 190 219 3444 3182 1958 581
34 drugcentral 3765 2396 878 1348 877 1342 3798 343 3621 2501 3451 270 3306 3818 1350 1613 641 3713 3850 1626 468 1659 3596 179 2380 3699 1701 3163 190 3897 6 471 1491 308 1305
35 carotenoiddb 73 13 30 4 2 150 207 1 641 55 187 3 81 485 3 192 2 312 799 16 21 4 133 10 49 637 9 64 219 6 993 85 165 107 19
36 metabolights 7045 1175 1854 712 338 3942 14940 75 12966 4037 5558 166 3311 7058 251 5384 226 9406 14727 2364 1223 1129 5835 1099 3811 10958 2176 3985 3444 471 85 14943 5100 3595 1274
37 brenda 47947 3816 6640 2008 1145 6542 12651 323 57170 18153 31241 470 9049 40381 944 6395 831 42535 77772 12286 4198 2277 18754 1110 16192 33159 30485 16641 3182 1491 165 5100 115092 5150 4443
38 rhea 2251 959 1727 497 157 3471 6542 46 5137 2307 3536 129 1960 4341 177 2885 137 3587 6416 1345 808 338 3302 1036 2036 5030 1049 2337 1958 308 107 3595 5150 6542 904
39 chemicalbook 7605 1875 1898 1007 934 2207 4641 436 16633 17346 15627 294 7394 19519 752 2313 1049 15530 20232 9854 4567 1274 14825 306 17627 14536 2571 16284 581 1305 19 1274 4443 904 20525