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Uniques: Structures By Source. last updated:23 SEP 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 (880), 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 880 19-SEP-18 126725707 1819286 1.435 13478 0.0106 0.740
FULIK 2 drugbank 880 19-SEP-18 126725707 9290 0.00733 34 2.682e-05 0.365
FULIK 3 pdb 880 19-SEP-18 126725707 26546 0.0209 1646 0.00129 6.200
FULIK 4 gtopdb 880 19-SEP-18 126725707 6946 0.00548 40 3.156e-05 0.575
FULIK 5 pubchem_dotf 880 19-SEP-18 126725707 5646 0.00445 20 1.578e-05 0.354
FULIK 6 kegg_ligand 880 19-SEP-18 126725707 14033 0.0110 45 3.550e-05 0.320
FULIK 7 chebi 880 19-SEP-18 126725707 90061 0.0710 1391 0.00109 1.544
FULIK 8 nih_ncc 880 19-SEP-18 126725707 719 0.000567 10 7.891e-06 1.390
FULIK 9 zinc 880 19-SEP-18 126725707 16886865 13.32 2564485 2.023 15.18
FULIK 10 emolecules 880 19-SEP-18 126725707 5168336 4.078 64811 0.0511 1.254
FULIK 11 ibm 880 19-SEP-18 126725707 7930403 6.257 312233 0.246 3.937
FULIK 12 atlas 880 19-SEP-18 126725707 676 0.000533 32 2.525e-05 4.733
FULIK 14 fdasrs 880 19-SEP-18 126725707 55122 0.0434 708 0.000558 1.284
FULIK 15 surechembl 880 19-SEP-18 126725707 19755023 15.58 2320147 1.830 11.74
FULIK 17 pharmgkb 880 19-SEP-18 126725707 1637 0.00129 0 0 0
FULIK 18 hmdb 880 19-SEP-18 126725707 113638 0.0896 11868 0.00936 10.44
FULIK 20 selleck 880 19-SEP-18 126725707 1890 0.00149 7 5.523e-06 0.370
FULIK 21 pubchem_tpharma 880 19-SEP-18 126725707 3858588 3.044 105186 0.0830 2.726
FULIK 22 pubchem 880 19-SEP-18 126725707 96241061 75.94 53443554 42.17 55.53
FULIK 23 mcule 880 19-SEP-18 126725707 32919693 25.97 23827553 18.80 72.38
FULIK 24 nmrshiftdb2 880 19-SEP-18 126725707 43337 0.0341 1432 0.00112 3.304
FULIK 25 lincs 880 19-SEP-18 126725707 42694 0.0336 100 7.891e-05 0.234
FULIK 26 actor 880 19-SEP-18 126725707 411229 0.324 19249 0.0151 4.680
FULIK 27 recon 880 19-SEP-18 126725707 1529 0.00120 289 0.000228 18.90
FULIK 28 molport 880 19-SEP-18 126725707 7294314 5.755 170403 0.134 2.336
FULIK 29 nikkaji 880 19-SEP-18 126725707 3439411 2.714 341030 0.269 9.915
FULIK 31 bindingdb 880 19-SEP-18 126725707 568755 0.448 7627 0.00601 1.340
FULIK 32 comptox 880 19-SEP-18 126725707 719884 0.568 5621 0.00443 0.780
FULIK 33 lipidmaps 880 19-SEP-18 126725707 40855 0.0322 2675 0.00211 6.547
FULIK 34 drugcentral 880 19-SEP-18 126725707 3975 0.00313 1 7.891e-07 0.0251
FULIK 35 carotenoiddb 880 19-SEP-18 126725707 1169 0.000922 312 0.000246 26.68
FULIK 36 metabolights 880 19-SEP-18 126725707 20385 0.0160 3 2.367e-06 0.0147
FULIK 37 brenda 880 19-SEP-18 126725707 127121 0.100 47587 0.0375 37.43
FULIK 38 rhea 880 19-SEP-18 126725707 7449 0.00587 0 0 0
FULIK 39 chemicalbook 880 19-SEP-18 126725707 21395 0.0168 171 0.000134 0.799


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