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Uniques: Structures By Source. last updated:22 APR 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 (773), 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 773 18-APR-18 124950197 1726364 1.381 12344 0.00987 0.715
FULIK 2 drugbank 773 18-APR-18 124950197 9093 0.00727 32 2.561e-05 0.351
FULIK 3 pdb 773 18-APR-18 124950197 25520 0.0204 1462 0.00117 5.728
FULIK 4 gtopdb 773 18-APR-18 124950197 6686 0.00535 33 2.641e-05 0.493
FULIK 5 pubchem_dotf 773 18-APR-18 124950197 5646 0.00451 21 1.680e-05 0.371
FULIK 6 kegg_ligand 773 18-APR-18 124950197 14033 0.0112 45 3.601e-05 0.320
FULIK 7 chebi 773 18-APR-18 124950197 89351 0.0715 1385 0.00110 1.550
FULIK 8 nih_ncc 773 18-APR-18 124950197 719 0.000575 10 8.003e-06 1.390
FULIK 9 zinc 773 18-APR-18 124950197 16886865 13.51 2568749 2.055 15.21
FULIK 10 emolecules 773 18-APR-18 124950197 5168336 4.136 75043 0.0600 1.451
FULIK 11 ibm 773 18-APR-18 124950197 7930403 6.346 312319 0.249 3.938
FULIK 12 atlas 773 18-APR-18 124950197 676 0.000541 33 2.641e-05 4.881
FULIK 14 fdasrs 773 18-APR-18 124950197 52725 0.0421 646 0.000517 1.225
FULIK 15 surechembl 773 18-APR-18 124950197 19308322 15.45 2313750 1.851 11.98
FULIK 17 pharmgkb 773 18-APR-18 124950197 1632 0.00130 0 0 0
FULIK 18 hmdb 773 18-APR-18 124950197 113916 0.0911 11820 0.00945 10.37
FULIK 20 selleck 773 18-APR-18 124950197 1890 0.00151 6 4.801e-06 0.317
FULIK 21 pubchem_tpharma 773 18-APR-18 124950197 3858588 3.088 105232 0.0842 2.727
FULIK 22 pubchem 773 18-APR-18 124950197 94429825 75.57 52266714 41.83 55.34
FULIK 23 mcule 773 18-APR-18 124950197 32919693 26.34 23839325 19.07 72.41
FULIK 24 nmrshiftdb2 773 18-APR-18 124950197 43319 0.0346 1424 0.00113 3.287
FULIK 25 lincs 773 18-APR-18 124950197 42694 0.0341 109 8.723e-05 0.255
FULIK 26 actor 773 18-APR-18 124950197 411229 0.329 19131 0.0153 4.652
FULIK 27 recon 773 18-APR-18 124950197 1529 0.00122 279 0.000223 18.24
FULIK 28 molport 773 18-APR-18 124950197 7161732 5.731 84157 0.0673 1.175
FULIK 29 nikkaji 773 18-APR-18 124950197 3439411 2.752 455732 0.364 13.25
FULIK 31 bindingdb 773 18-APR-18 124950197 548783 0.439 8169 0.00653 1.488
FULIK 32 comptox 773 18-APR-18 124950197 719884 0.576 5609 0.00448 0.779
FULIK 33 lipidmaps 773 18-APR-18 124950197 40459 0.0323 2695 0.00215 6.661
FULIK 34 drugcentral 773 18-APR-18 124950197 3959 0.00316 1 8.003e-07 0.0252
FULIK 35 carotenoiddb 773 18-APR-18 124950197 1144 0.000915 306 0.000244 26.74
FULIK 36 metabolights 773 18-APR-18 124950197 20307 0.0162 1 8.003e-07 0.00492
FULIK 37 brenda 773 18-APR-18 124950197 122673 0.0981 45898 0.0367 37.41
FULIK 38 rhea 773 18-APR-18 124950197 7285 0.00583 0 0 0


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