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FIKHB Overlaps. last updated:14 JAN 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
1 chembl 1648176 6176 11550 5345 4011 7162 30374 676 1423095 421420 246320 582 21687 394856 1497 7824 1742 435325 1605031 437362 7762 16339 65868 736 424464 216772 469410 66131 3503 3756 72 6927 44789 2182
2 drugbank 6176 8446 5430 2019 1096 2011 4000 337 7368 3718 6144 341 4349 7040 1423 2262 858 6495 8206 2134 766 1600 4405 464 3124 5872 4048 4178 391 2219 12 1115 3569 910
3 pdb 11550 5430 23697 1540 633 2288 4318 179 20320 5726 9710 302 3324 12967 584 2108 565 10790 21049 4024 1411 1092 5335 635 5269 9378 7912 5177 698 852 27 1787 6179 1656
4 gtopdb 5345 2019 1540 6373 901 1297 2765 267 5569 2940 4416 278 2801 5274 1012 1452 772 5204 6316 1336 382 1723 2884 363 2810 4281 4310 2937 361 1320 4 702 1885 492
5 pubchem_dotf 4011 1096 633 901 5588 618 1848 318 3603 2068 3061 134 2823 4544 480 658 744 4695 5495 818 180 759 3576 65 1926 3305 1780 2499 177 876 2 335 1105 152
6 kegg_ligand 7162 2011 2288 1297 618 13076 12583 283 10950 6048 7834 384 6011 9600 894 4465 512 8921 12848 3560 1789 1338 10260 990 4638 12096 2873 7396 2214 1342 150 3911 6416 3423
7 chebi 30374 4000 4318 2765 1848 12583 56589 574 45044 22886 18474 557 12472 25217 1466 9523 1369 24803 55535 16187 3297 20599 20446 1230 19664 28308 9657 16154 5442 3800 201 14585 12077 6319
8 nih_ncc 676 337 179 267 318 283 574 704 409 644 397 92 549 655 282 313 342 635 685 437 93 406 613 26 511 412 329 583 52 344 1 75 318 44
9 zinc 1423095 7368 20320 5569 3603 10950 45044 409 11502483 4516415 575537 548 26493 873466 1453 33964 1355 591385 10568790 5768145 19173 18817 178571 1172 6303264 438458 462870 287759 28478 3610 632 12763 53689 5005
10 emolecules 421420 3718 5726 2940 2068 6048 22886 644 4516415 5068286 198663 550 20338 293840 1261 7206 1625 138691 4917337 4413324 13525 12285 106441 705 4188766 139837 61240 180032 2995 2501 55 3968 17249 2242
11 ibm 246320 6144 9710 4416 3061 7834 18474 397 575537 198663 7505114 505 24495 5630630 1445 10267 1230 996095 6983172 157620 16382 4176 120989 924 184912 335133 142443 243797 6151 3441 184 5433 30156 3433
12 atlas 582 341 302 278 134 384 557 92 548 550 505 667 477 599 231 327 156 572 626 354 176 326 544 73 419 544 363 528 83 269 3 166 463 126
14 fdasrs 21687 4349 3324 2801 2823 6011 12472 549 26493 20338 24495 477 46091 36336 1344 6154 1465 30464 45123 10495 5040 2406 30772 616 16229 30393 6737 27224 2127 3287 80 3174 8474 1852
15 surechembl 394856 7040 12967 5274 4544 9600 25217 655 873466 293840 5630630 599 36336 16952437 1587 12558 1804 1381863 15147891 239989 18771 5358 165481 1117 274844 452196 221033 318642 7398 3804 477 6860 38227 4198
17 pharmgkb 1497 1423 584 1012 480 894 1466 282 1453 1261 1445 231 1344 1587 1613 1321 458 1506 1602 846 243 959 1466 113 768 1440 1063 1411 94 1347 3 252 924 173
18 hmdb 7824 2262 2108 1452 658 4465 9523 313 33964 7206 10267 327 6154 12558 1321 96327 568 12126 96023 4154 2085 1354 9898 1383 5611 16717 3064 7748 9481 1598 191 5302 6248 2828
20 selleck 1742 858 565 772 744 512 1369 342 1355 1625 1230 156 1465 1804 458 568 1871 1752 1831 809 168 866 1289 60 1685 1234 1010 1510 107 637 2 225 793 132
21 pubchem_tpharma 435325 6495 10790 5204 4695 8921 24803 635 591385 138691 996095 572 30464 1381863 1506 12126 1752 3572238 3485775 100554 19987 4579 94863 966 119215 761718 201624 143862 6430 3702 308 9236 40909 3469
22 pubchem 1605031 8206 21049 6316 5495 12848 55535 685 10568790 4917337 6983172 626 45123 15147891 1602 96023 1831 3485775 79191183 8167001 41198 20768 389570 1409 6701650 2694068 512116 705043 36700 3834 783 14373 73057 6202
23 mcule 437362 2134 4024 1336 818 3560 16187 437 5768145 4413324 157620 354 10495 239989 846 4154 809 100554 8167001 31612061 9943 10821 72835 402 5616955 97481 58631 102797 1385 1628 16 2328 11627 1311
24 nmrshiftdb2 7762 766 1411 382 180 1789 3297 93 19173 13525 16382 176 5040 18771 243 2085 168 19987 41198 9943 41803 474 13139 221 11859 24577 2181 14665 594 468 21 1206 4081 789
25 lincs 16339 1600 1092 1723 759 1338 20599 406 18817 12285 4176 326 2406 5358 959 1354 866 4579 20768 10821 474 21295 3189 134 11240 3984 6083 3274 309 1425 4 1073 1967 299
26 actor 65868 4405 5335 2884 3576 10260 20446 613 178571 106441 120989 544 30772 165481 1466 9898 1289 94863 389570 72835 13139 3189 398782 1000 87050 159566 15767 230654 4699 3596 133 5741 18147 3216
27 recon 736 464 635 363 65 990 1230 26 1172 705 924 73 616 1117 113 1383 60 966 1409 402 221 134 1000 1433 508 1207 438 676 552 179 10 1095 1101 1030
28 molport 424464 3124 5269 2810 1926 4638 19664 511 6303264 4188766 184912 419 16229 274844 768 5611 1685 119215 6701650 5616955 11859 11240 87050 508 6959405 114595 58532 144082 2406 1855 42 3374 14294 1766
29 nikkaji 216772 5872 9378 4281 3305 12096 28308 412 438458 139837 335133 544 30393 452196 1440 16717 1234 761718 2694068 97481 24577 3984 159566 1207 114595 2911646 81010 208779 10992 3679 622 10710 31532 4867
31 bindingdb 469410 4048 7912 4310 1780 2873 9657 329 462870 61240 142443 363 6737 221033 1063 3064 1010 201624 512116 58631 2181 6083 15767 438 58532 81010 525303 18322 1095 1689 9 2142 28595 1015
32 comptox 66131 4178 5177 2937 2499 7396 16154 583 287759 180032 243797 528 27224 318642 1411 7748 1510 143862 705043 102797 14665 3274 230654 676 144082 208779 18322 706491 3540 3155 63 3926 15989 2277
33 lipidmaps 3503 391 698 361 177 2214 5442 52 28478 2995 6151 83 2127 7398 94 9481 107 6430 36700 1385 594 309 4699 552 2406 10992 1095 3540 36727 190 219 3382 3057 1914
34 drugcentral 3756 2219 852 1320 876 1342 3800 344 3610 2501 3441 269 3287 3804 1347 1598 637 3702 3834 1628 468 1425 3596 179 1855 3679 1689 3155 190 3881 6 471 1450 300
35 carotenoiddb 72 12 27 4 2 150 201 1 632 55 184 3 80 477 3 191 2 308 783 16 21 4 133 10 42 622 9 63 219 6 969 78 156 92
36 metabolights 6927 1115 1787 702 335 3911 14585 75 12763 3968 5433 166 3174 6860 252 5302 225 9236 14373 2328 1206 1073 5741 1095 3374 10710 2142 3926 3382 471 78 14586 4874 3422
37 brenda 44789 3569 6179 1885 1105 6416 12077 318 53689 17249 30156 463 8474 38227 924 6248 793 40909 73057 11627 4081 1967 18147 1101 14294 31532 28595 15989 3057 1450 156 4874 107968 4908
38 rhea 2182 910 1656 492 152 3423 6319 44 5005 2242 3433 126 1852 4198 173 2828 132 3469 6202 1311 789 299 3216 1030 1766 4867 1015 2277 1914 300 92 3422 4908 6319