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Uniques: Structures By Source. last updated:19 MAR 2017

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 (520), 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 520 14-MAR-17 132842373 1677645 1.262 28087 0.0211 1.674
FULIK 2 drugbank 520 14-MAR-17 132842373 7036 0.00529 87 6.549e-05 1.236
FULIK 3 pdb 520 14-MAR-17 132842373 22944 0.0172 3039 0.00228 13.24
FULIK 4 gtopdb 520 14-MAR-17 132842373 6457 0.00486 35 2.634e-05 0.542
FULIK 5 pubchem_dotf 520 14-MAR-17 132842373 5646 0.00425 29 2.183e-05 0.513
FULIK 6 kegg_ligand 520 14-MAR-17 132842373 14033 0.0105 59 4.441e-05 0.420
FULIK 7 chebi 520 14-MAR-17 132842373 86807 0.0653 1876 0.00141 2.161
FULIK 8 nih_ncc 520 14-MAR-17 132842373 719 0.000541 9 6.774e-06 1.251
FULIK 9 zinc 520 14-MAR-17 132842373 21702928 16.33 10981752 8.266 50.60
FULIK 10 emolecules 520 14-MAR-17 132842373 5168336 3.890 73157 0.0550 1.415
FULIK 11 ibm 520 14-MAR-17 132842373 7930403 5.969 312960 0.235 3.946
FULIK 12 atlas 520 14-MAR-17 132842373 676 0.000508 33 2.484e-05 4.881
FULIK 14 fdasrs 520 14-MAR-17 132842373 48338 0.0363 532 0.000400 1.100
FULIK 15 surechembl 520 14-MAR-17 132842373 17870704 13.45 2072212 1.559 11.59
FULIK 17 pharmgkb 520 14-MAR-17 132842373 812 0.000611 6 4.516e-06 0.738
FULIK 18 hmdb 520 14-MAR-17 132842373 41798 0.0314 22355 0.0168 53.48
FULIK 20 selleck 520 14-MAR-17 132842373 1890 0.00142 4 3.011e-06 0.211
FULIK 21 pubchem_tpharma 520 14-MAR-17 132842373 3858588 2.904 106036 0.0798 2.748
FULIK 22 pubchem 520 14-MAR-17 132842373 94170638 70.88 41292290 31.08 43.84
FULIK 23 mcule 520 14-MAR-17 132842373 32919693 24.78 23311642 17.54 70.81
FULIK 24 nmrshiftdb2 520 14-MAR-17 132842373 43310 0.0326 1460 0.00109 3.371
FULIK 25 lincs 520 14-MAR-17 132842373 41802 0.0314 113 8.506e-05 0.270
FULIK 26 actor 520 14-MAR-17 132842373 411229 0.309 19682 0.0148 4.786
FULIK 27 recon 520 14-MAR-17 132842373 1529 0.00115 274 0.000206 17.92
FULIK 28 molport 520 14-MAR-17 132842373 22381196 16.84 141025 0.106 0.630
FULIK 29 nikkaji 520 14-MAR-17 132842373 3275647 2.465 323069 0.243 9.862
FULIK 31 bindingdb 520 14-MAR-17 132842373 530680 0.399 8755 0.00659 1.649
FULIK 32 comptox 520 14-MAR-17 132842373 719884 0.541 5714 0.00430 0.793
FULIK 33 lipidmaps 520 14-MAR-17 132842373 40126 0.0302 3017 0.00227 7.518
FULIK 34 drugcentral 520 14-MAR-17 132842373 3939 0.00296 2 1.505e-06 0.0507


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