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Uniques: Structures By Source. last updated:15 JUL 2018

The table below shows the numbers of structures (which have at least one current assignment) in UniChem broken down into the src_ids to which they are currently assigned ('TASC'), The numbers of structures unique to a single source are also shown ('UNIQ'). When viewing these numbers, please ensure you understand the provisos in their calculation.

The calculation of the numbers differ according to the definition of structural identity used. go here for a full explanation of the definitions of structural identity used in UniChem. But briefly...
            FULIK      ...     Full InChIKey. Structure definition based on Full InChIKey
            FIKHB      ...     First InChIKey Hash Block. Structure definition based on FIKHB
            SCFIB      ...     Separate Single Components of FIKHB used to define structure
                 ...Select the definition of structural identity you require using the buttons below.



Click here for a detailed Legend, Definitions, etc

Definitions of Headers (Also shown as tooltips on hovering)


StrType = Structure Type used to define 'structures' in all other columns. May be FULIK, FIKHB or SCFIB
src_id = src_id
src_id name = src_id name
ULI = UniChem Load Index
ULIdate = Date of ULI
TALL = Total number of structures in UniChem (for ALL src_ids).
TASC = Total number of structures in UniChem which originate from this src_id
pct(TASC/TALL) = TASC as a % of TALL. ie: This percent of structures in UniChem come from this src_id
UNIQ = Number of structures Unique to this src_id
pct(UNIQ/TALL) = UNIQ as a % of TALL. ie: This percent of structures in UniChem come ONLY from this src_id
pct(UNIQ/TASC) = UNIQ as a % of TASC. ie: This percent of structures from this source are not found in any other source in UniChem

ULI (UniChem Load Index).

Clearly, each time any source is updated these numbers may change for all other sources. The numbers should therefore be recalculated for each new data load (ie: each ULI, or UniChem Load Index). However, the calculations are computationally very expensive, and often do not change very significantly between ULIs. For this reason, the calculations are not always run after every ULI. In the table below the data are shown for the most recent ULI for a given src_id/structure type combination. The Current ULI (834), if present, is highlighted in bold. Data from other ULIs (only shown if the current ULI data is missing), are shown in normal font. The 'last updated' date at the head of the page refers to when some of the data in this table was updated (ie: when the data on this page last changed). This may not correspond to the ULI dates shown in the table, as not all structural forms are updated simultaneously, and the page is not always updated on the same day as the last ULI was updated.


Hover over table headers for tooltip explanations of column content.

FULIK
FIKHB
SCFIB
All
FULIK      ...     Full InChIKey. Structure definition based on Full InChIKey
StrType src_id src_id name ULI ULIdate TALL TASC pct(TASC/TALL) UNIQ pct(UNIQ/TALL) pct(UNIQ/TASC)
FULIK 1 chembl 834 11-JUL-18 126446614 1819286 1.438 13484 0.0106 0.741
FULIK 2 drugbank 834 11-JUL-18 126446614 9290 0.00734 34 2.688e-05 0.365
FULIK 3 pdb 834 11-JUL-18 126446614 26062 0.0206 1546 0.00122 5.932
FULIK 4 gtopdb 834 11-JUL-18 126446614 6869 0.00543 39 3.084e-05 0.567
FULIK 5 pubchem_dotf 834 11-JUL-18 126446614 5646 0.00446 21 1.660e-05 0.371
FULIK 6 kegg_ligand 834 11-JUL-18 126446614 14033 0.0110 45 3.558e-05 0.320
FULIK 7 chebi 834 11-JUL-18 126446614 89650 0.0708 1409 0.00111 1.571
FULIK 8 nih_ncc 834 11-JUL-18 126446614 719 0.000568 10 7.908e-06 1.390
FULIK 9 zinc 834 11-JUL-18 126446614 16886865 13.35 2565376 2.028 15.19
FULIK 10 emolecules 834 11-JUL-18 126446614 5168336 4.087 64875 0.0513 1.255
FULIK 11 ibm 834 11-JUL-18 126446614 7930403 6.271 312272 0.246 3.937
FULIK 12 atlas 834 11-JUL-18 126446614 676 0.000534 32 2.530e-05 4.733
FULIK 14 fdasrs 834 11-JUL-18 126446614 52725 0.0416 646 0.000510 1.225
FULIK 15 surechembl 834 11-JUL-18 126446614 19611163 15.50 2184128 1.727 11.13
FULIK 17 pharmgkb 834 11-JUL-18 126446614 1631 0.00128 0 0 0
FULIK 18 hmdb 834 11-JUL-18 126446614 113889 0.0900 12043 0.00952 10.57
FULIK 20 selleck 834 11-JUL-18 126446614 1890 0.00149 7 5.535e-06 0.370
FULIK 21 pubchem_tpharma 834 11-JUL-18 126446614 3858588 3.051 105200 0.0831 2.726
FULIK 22 pubchem 834 11-JUL-18 126446614 96107815 76.00 53323030 42.17 55.48
FULIK 23 mcule 834 11-JUL-18 126446614 32919693 26.03 23828047 18.84 72.38
FULIK 24 nmrshiftdb2 834 11-JUL-18 126446614 43321 0.0342 1426 0.00112 3.291
FULIK 25 lincs 834 11-JUL-18 126446614 42694 0.0337 102 8.066e-05 0.238
FULIK 26 actor 834 11-JUL-18 126446614 411229 0.325 19265 0.0152 4.684
FULIK 27 recon 834 11-JUL-18 126446614 1529 0.00120 274 0.000216 17.92
FULIK 28 molport 834 11-JUL-18 126446614 7265593 5.745 161036 0.127 2.216
FULIK 29 nikkaji 834 11-JUL-18 126446614 3439411 2.720 341063 0.269 9.916
FULIK 31 bindingdb 834 11-JUL-18 126446614 565357 0.447 7551 0.00597 1.335
FULIK 32 comptox 834 11-JUL-18 126446614 719884 0.569 5624 0.00444 0.781
FULIK 33 lipidmaps 834 11-JUL-18 126446614 40780 0.0322 2917 0.00230 7.153
FULIK 34 drugcentral 834 11-JUL-18 126446614 3975 0.00314 1 7.908e-07 0.0251
FULIK 35 carotenoiddb 834 11-JUL-18 126446614 1169 0.000924 318 0.000251 27.20
FULIK 36 metabolights 834 11-JUL-18 126446614 20385 0.0161 1 7.908e-07 0.00490
FULIK 37 brenda 834 11-JUL-18 126446614 122673 0.0970 45872 0.0362 37.39
FULIK 38 rhea 834 11-JUL-18 126446614 7383 0.00583 0 0 0
FULIK 39 chemicalbook 834 11-JUL-18 126446614 13909 0.0109 107 8.462e-05 0.769


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