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SCFIB Overlaps. last updated:21 MAY 2017

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
1 chembl 1511175 4901 10810 5215 4482 7071 29132 705 1394222 414975 242527 596 18364 370350 767 7229 1801 431258 1471982 426867 7746 16347 64752 741 424193 214309 468958 65161 3438 3742 72
2 drugbank 4901 6857 5092 1606 1278 1891 3424 557 6321 3478 5035 349 2921 5583 740 2128 982 5165 6701 1954 725 1402 3757 441 2620 4877 3452 3554 349 1980 9
3 pdb 10810 5092 22226 1487 867 2306 4246 288 20164 6060 9482 336 3299 12471 343 2041 755 10830 19943 3885 1419 1088 5474 633 5135 9313 7706 5501 676 848 28
4 gtopdb 5215 1606 1487 6219 1321 1330 2761 481 5589 3380 4380 297 2741 5183 541 1464 1060 5238 6172 1336 394 1730 2967 372 2313 4288 4299 3149 358 1319 5
5 pubchem_dotf 4482 1278 867 1321 5639 897 2241 410 5037 2383 4276 204 2984 4901 400 1012 884 5109 5558 1022 281 1091 3939 108 1802 4480 2448 2959 198 1449 4
6 kegg_ligand 7071 1891 2306 1330 897 12870 12427 459 11647 6369 8064 414 5864 9423 570 4363 734 8904 12690 3576 1832 1395 10201 994 4155 12168 2959 7595 2214 1426 152
7 chebi 29132 3424 4246 2761 2241 12427 53501 692 46440 22925 18633 577 11112 23320 777 8982 1523 23596 52835 15836 3319 20623 19343 1223 18134 27850 9644 15788 5374 3822 196
8 nih_ncc 705 557 288 481 410 459 692 718 695 696 676 149 612 699 325 532 421 693 705 511 145 672 687 45 565 675 576 680 58 590 3
9 zinc 1394222 6321 20164 5589 5037 11647 46440 695 11099333 4737790 575442 582 27631 858916 730 34488 1801 615027 10744449 5944012 19370 19122 198578 1214 5864940 448380 466234 319638 29464 3648 646
10 emolecules 414975 3478 6060 3380 2383 6369 22925 696 4737790 5010355 208767 586 17699 285331 759 7232 1649 138009 4864490 4384100 13773 12827 104367 831 4391392 143727 62795 177036 3082 2833 56
11 ibm 242527 5035 9482 4380 4276 8064 18633 676 575442 208767 7464517 544 24957 5754230 741 9404 1664 1028774 6952750 158377 16639 4218 130372 943 309076 341614 140904 254544 6101 3459 186
12 atlas 596 349 336 297 204 414 577 149 582 586 544 653 501 618 179 357 234 594 643 378 197 341 567 84 453 579 405 555 88 281 5
14 fdasrs 18364 2921 3299 2741 2984 5864 11112 612 27631 17699 24957 501 35171 29161 695 5915 1496 25472 34496 9816 5089 2407 25379 619 12973 28400 6714 23238 2134 3205 82
15 surechembl 370350 5583 12471 5183 4901 9423 23320 699 858916 285331 5754230 618 29161 15057486 799 11247 1826 1380131 13816349 231144 18814 5362 157689 1120 455913 448705 213232 310467 7292 3825 477
17 pharmgkb 767 740 343 541 400 570 777 325 730 759 741 179 695 799 802 723 392 785 797 546 199 538 778 78 531 759 594 773 51 721 3
18 hmdb 7229 2128 2041 1464 1012 4363 8982 532 34488 7232 9404 357 5915 11247 723 40837 864 11257 23706 3888 2028 1353 9444 1370 4628 15472 2913 7529 7362 1608 190
20 selleck 1801 982 755 1060 884 734 1523 421 1801 1649 1664 234 1496 1826 392 864 1851 1800 1827 912 262 1166 1346 100 1641 1634 1354 1617 128 969 4
21 pubchem_tpharma 431258 5165 10830 5238 5109 8904 23596 693 615027 138009 1028774 594 25472 1380131 785 11257 1800 3471234 3399851 100425 20244 4673 92649 977 146419 781865 207481 144063 6426 3797 309
22 pubchem 1471982 6701 19943 6172 5558 12690 52835 705 10744449 4864490 6952750 643 34496 13816349 797 23706 1827 3399851 71528400 7763510 41176 20819 356682 1391 21547475 2653531 500074 669022 36445 3843 773
23 mcule 426867 1954 3885 1336 1022 3576 15836 511 5944012 4384100 158377 378 9816 231144 546 3888 912 100425 7763510 31264325 9981 10853 72785 405 6590352 97516 58484 102399 1379 1649 17
24 nmrshiftdb2 7746 725 1419 394 281 1832 3319 145 19370 13773 16639 197 5089 18814 199 2028 262 20244 41176 9981 41718 493 13361 228 12383 24648 2209 14999 595 488 23
25 lincs 16347 1402 1088 1730 1091 1395 20623 672 19122 12827 4218 341 2407 5362 538 1353 1166 4673 20819 10853 493 21310 3314 143 11791 4026 6092 3468 310 1438 4
26 actor 64752 3757 5474 2967 3939 10201 19343 687 198578 104367 130372 567 25379 157689 778 9444 1346 92649 356682 72785 13361 3314 361755 1021 93997 163007 16749 221314 4754 3685 135
27 recon 741 441 633 372 108 994 1223 45 1214 831 943 84 619 1120 78 1370 100 977 1391 405 228 143 1021 1434 535 1215 450 781 560 183 12
28 molport 424193 2620 5135 2313 1802 4155 18134 565 5864940 4391392 309076 453 12973 455913 531 4628 1641 146419 21547475 6590352 12383 11791 93997 535 21767309 149797 61572 196647 1352 2170 24
29 nikkaji 214309 4877 9313 4288 4480 12168 27850 675 448380 143727 341614 579 28400 448705 759 15472 1634 781865 2653531 97516 24648 4026 163007 1215 149797 2855674 81714 212948 10923 3696 626
31 bindingdb 468958 3452 7706 4299 2448 2959 9644 576 466234 62795 140904 405 6714 213232 594 2913 1354 207481 500074 58484 2209 6092 16749 450 61572 81714 512556 19262 1073 1687 11
32 comptox 65161 3554 5501 3149 2959 7595 15788 680 319638 177036 254544 555 23238 310467 773 7529 1617 144063 669022 102399 14999 3468 221314 781 196647 212948 19262 669724 3668 3283 65
33 lipidmaps 3438 349 676 358 198 2214 5374 58 29464 3082 6101 88 2134 7292 51 7362 128 6426 36445 1379 595 310 4754 560 1352 10923 1073 3668 36468 192 221
34 drugcentral 3742 1980 848 1319 1449 1426 3822 590 3648 2833 3459 281 3205 3825 721 1608 969 3797 3843 1649 488 1438 3685 183 2170 3696 1687 3283 192 3871 6
35 carotenoiddb 72 9 28 5 4 152 196 3 646 56 186 5 82 477 3 190 4 309 773 17 23 4 135 12 24 626 11 65 221 6 965