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SCFIB Overlaps. last updated:13 MAY 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
1 chembl 1558338 6505 11779 5407 4496 7111 29397 706 1423705 417102 246928 603 19373 390725 1540 7885 1809 436158 1516945 429029 7807 16965 65229 748 420566 220100 478185 65763 3517 3771 74 6997 46117 2232
2 drugbank 6505 8721 5590 2146 1795 2138 4194 588 7779 4294 6577 381 4666 7384 1488 2357 1268 6945 8531 2265 834 2100 4779 485 4122 6352 4310 4676 409 2356 15 1176 3773 964
3 pdb 11779 5590 24418 1590 894 2383 4462 294 20636 6478 9978 341 3564 13520 637 2185 777 11347 21840 4196 1472 1303 5759 643 6183 10086 8364 5810 708 881 32 1849 6498 1710
4 gtopdb 5407 2146 1590 6447 1337 1340 2811 487 5653 3426 4481 299 2923 5385 1045 1489 1070 5363 6396 1362 399 2044 3000 373 3630 4498 4431 3194 362 1336 5 720 1970 507
5 pubchem_dotf 4496 1795 894 1337 5639 897 2250 410 4866 2383 4276 204 3116 4908 808 1034 884 5109 5558 1022 281 1380 3939 108 2313 4496 2467 2959 198 1453 4 427 1485 232
6 kegg_ligand 7111 2138 2383 1340 897 12870 12429 459 11152 6369 8064 414 5954 9473 949 4545 734 8904 12691 3576 1832 1478 10201 994 5227 12174 3004 7595 2218 1426 152 3964 6508 3457
7 chebi 29397 4194 4462 2811 2250 12429 54569 692 45408 23071 18857 578 11450 23843 1510 9615 1527 23898 53878 15893 3349 20895 19501 1233 20362 28406 9814 15915 5468 3825 205 14807 12097 6393
8 nih_ncc 706 588 294 487 410 459 692 718 694 696 676 149 629 699 493 536 421 693 705 511 145 672 687 45 649 675 579 680 59 591 3 122 479 76
9 zinc 1423705 7779 20636 5653 4866 11152 45408 694 11501705 4562436 577552 582 28040 886889 1519 34053 1799 611742 10571762 5768182 19235 19477 192843 1183 6363738 449591 472685 301300 28519 3625 637 12991 56116 5079
10 emolecules 417102 4294 6478 3426 2383 6369 23071 696 4562436 5010355 208767 586 18265 290625 1431 7723 1649 138009 4866777 4384100 13775 13193 104367 831 4157055 146739 63669 177036 3100 2836 57 4304 18254 2503
11 ibm 246928 6577 9978 4481 4276 8064 18857 676 577552 208767 7464517 544 26213 5759246 1516 10403 1664 1028774 6953023 158377 16642 4788 130372 943 194149 347104 143807 254544 6167 3469 186 5569 31118 3512
12 atlas 603 381 341 299 204 414 578 149 582 586 544 653 508 619 251 359 234 594 643 378 197 351 567 84 542 579 406 555 88 281 5 184 492 149
14 fdasrs 19373 4666 3564 2923 3116 5954 11450 629 28040 18265 26213 508 37409 30821 1390 6284 1534 26740 36610 10132 5181 3022 26631 630 15561 29912 7172 24194 2178 3336 83 3245 8452 1918
15 surechembl 390725 7384 13520 5385 4908 9473 23843 699 886889 290625 5759246 619 30821 16140652 1619 12643 1828 1384547 14643067 237621 18935 6026 158696 1128 275277 465768 234797 312910 7443 3842 479 7012 39031 4282
17 pharmgkb 1540 1488 637 1045 808 949 1510 493 1519 1431 1516 251 1390 1619 1628 1376 741 1557 1620 886 283 1092 1520 132 1299 1511 1119 1486 102 1385 5 279 984 200
18 hmdb 7885 2357 2185 1489 1034 4545 9615 536 34053 7723 10403 359 6284 12643 1376 96293 873 12258 96035 4191 2136 1502 10061 1388 6433 16921 3151 8155 9487 1640 193 5381 6358 2864
20 selleck 1809 1268 777 1070 884 734 1527 421 1799 1649 1664 234 1534 1828 741 873 1851 1800 1827 912 262 1351 1346 100 1794 1651 1375 1617 127 971 4 310 1028 209
21 pubchem_tpharma 436158 6945 11347 5363 5109 8904 23898 693 611742 138009 1028774 594 26740 1384547 1557 12258 1800 3471234 3399855 100425 20247 5266 92649 977 120286 785800 210622 144063 6511 3809 310 9443 42349 3577
22 pubchem 1516945 8531 21840 6396 5558 12691 53878 705 10571762 4866777 6953023 643 36610 14643067 1620 96035 1827 3399855 75931316 7951903 41196 21442 356582 1416 6801889 2791958 528225 669023 36772 3859 792 14623 74506 6298
23 mcule 429029 2265 4196 1362 1022 3576 15893 511 5768182 4384100 158377 378 10132 237621 886 4191 912 100425 7951903 31264325 9983 11006 72785 405 5590388 100226 59346 102399 1391 1649 18 2355 11882 1327
24 nmrshiftdb2 7807 834 1472 399 281 1832 3349 145 19235 13775 16642 197 5181 18935 283 2136 262 20247 41196 9983 41722 525 13364 228 12189 24710 2264 15001 596 488 23 1234 4178 812
25 lincs 16965 2100 1303 2044 1380 1478 20895 672 19477 13193 4788 351 3022 6026 1092 1502 1351 5266 21442 11006 525 21964 3685 160 12706 4598 6518 3926 332 1666 4 1136 2265 343
26 actor 65229 4779 5759 3000 3939 10201 19501 687 192843 104367 130372 567 26631 158696 1520 10061 1346 92649 356582 72785 13364 3685 361755 1021 87563 163858 17057 221314 4790 3690 135 5900 18400 3335
27 recon 748 485 643 373 108 994 1233 45 1183 831 943 84 630 1128 132 1388 100 977 1416 405 228 160 1021 1434 640 1216 454 781 553 183 12 1101 1104 1034
28 molport 420566 4122 6183 3630 2313 5227 20362 649 6363738 4157055 194149 542 15561 275277 1299 6433 1794 120286 6801889 5590388 12189 12706 87563 640 6971910 121830 61378 142720 2523 2522 44 3735 15546 2054
29 nikkaji 220100 6352 10086 4498 4496 12174 28406 675 449591 146739 347104 579 29912 465768 1511 16921 1651 785800 2791958 100226 24710 4598 163858 1216 121830 3006542 83309 215299 11117 3716 632 10973 32568 4983
31 bindingdb 478185 4310 8364 4431 2467 3004 9814 579 472685 63669 143807 406 7172 234797 1119 3151 1375 210622 528225 59346 2264 6518 17057 454 61378 83309 541647 19648 1103 1726 11 2208 30144 1059
32 comptox 65763 4676 5810 3194 2959 7595 15915 680 301300 177036 254544 555 24194 312910 1486 8155 1617 144063 669023 102399 15001 3926 221314 781 142720 215299 19648 669724 3719 3287 65 4263 16853 2521
33 lipidmaps 3517 409 708 362 198 2218 5468 59 28519 3100 6167 88 2178 7443 102 9487 127 6511 36772 1391 596 332 4790 553 2523 11117 1103 3719 36803 192 222 3429 3110 1932
34 drugcentral 3771 2356 881 1336 1453 1426 3825 591 3625 2836 3469 281 3336 3842 1385 1640 971 3809 3859 1649 488 1666 3690 183 2522 3716 1726 3287 192 3887 6 483 1506 314
35 carotenoiddb 74 15 32 5 4 152 205 3 637 57 186 5 83 479 5 193 4 310 792 18 23 4 135 12 44 632 11 65 222 6 970 87 165 100
36 metabolights 6997 1176 1849 720 427 3964 14807 122 12991 4304 5569 184 3245 7012 279 5381 310 9443 14623 2355 1234 1136 5900 1101 3735 10973 2208 4263 3429 483 87 14810 4990 3523
37 brenda 46117 3773 6498 1970 1485 6508 12097 479 56116 18254 31118 492 8452 39031 984 6358 1028 42349 74506 11882 4178 2265 18400 1104 15546 32568 30144 16853 3110 1506 165 4990 110093 5000
38 rhea 2232 964 1710 507 232 3457 6393 76 5079 2503 3512 149 1918 4282 200 2864 209 3577 6298 1327 812 343 3335 1034 2054 4983 1059 2521 1932 314 100 3523 5000 6393