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Uniques: Structures By Source. last updated:21 JAN 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 (714), 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 714 18-JAN-18 124413826 1726364 1.387 12376 0.00994 0.716
FULIK 2 drugbank 714 18-JAN-18 124413826 8745 0.00702 32 2.572e-05 0.365
FULIK 3 pdb 714 18-JAN-18 124413826 24890 0.0200 1341 0.00107 5.387
FULIK 4 gtopdb 714 18-JAN-18 124413826 6626 0.00532 33 2.652e-05 0.498
FULIK 5 pubchem_dotf 714 18-JAN-18 124413826 5646 0.00453 22 1.768e-05 0.389
FULIK 6 kegg_ligand 714 18-JAN-18 124413826 14033 0.0112 47 3.777e-05 0.334
FULIK 7 chebi 714 18-JAN-18 124413826 88541 0.0711 1382 0.00111 1.560
FULIK 8 nih_ncc 714 18-JAN-18 124413826 719 0.000577 10 8.037e-06 1.390
FULIK 9 zinc 714 18-JAN-18 124413826 16886865 13.57 2569269 2.065 15.21
FULIK 10 emolecules 714 18-JAN-18 124413826 5168336 4.154 75450 0.0606 1.459
FULIK 11 ibm 714 18-JAN-18 124413826 7930403 6.374 312368 0.251 3.938
FULIK 12 atlas 714 18-JAN-18 124413826 676 0.000543 33 2.652e-05 4.881
FULIK 14 fdasrs 714 18-JAN-18 124413826 50499 0.0405 497 0.000399 0.984
FULIK 15 surechembl 714 18-JAN-18 124413826 19034386 15.29 2344072 1.884 12.31
FULIK 17 pharmgkb 714 18-JAN-18 124413826 1633 0.00131 0 0 0
FULIK 18 hmdb 714 18-JAN-18 124413826 113914 0.0915 11823 0.00950 10.37
FULIK 20 selleck 714 18-JAN-18 124413826 1890 0.00151 5 4.018e-06 0.264
FULIK 21 pubchem_tpharma 714 18-JAN-18 124413826 3858588 3.101 105543 0.0848 2.735
FULIK 22 pubchem 714 18-JAN-18 124413826 93905744 75.47 52208339 41.96 55.59
FULIK 23 mcule 714 18-JAN-18 124413826 32919693 26.45 23843849 19.16 72.43
FULIK 24 nmrshiftdb2 714 18-JAN-18 124413826 43319 0.0348 1426 0.00114 3.291
FULIK 25 lincs 714 18-JAN-18 124413826 41802 0.0335 98 7.876e-05 0.234
FULIK 26 actor 714 18-JAN-18 124413826 411229 0.330 19167 0.0154 4.660
FULIK 27 recon 714 18-JAN-18 124413826 1529 0.00122 279 0.000224 18.24
FULIK 28 molport 714 18-JAN-18 124413826 7100670 5.707 157502 0.126 2.218
FULIK 29 nikkaji 714 18-JAN-18 124413826 3275647 2.632 321509 0.258 9.815
FULIK 31 bindingdb 714 18-JAN-18 124413826 548783 0.441 8170 0.00656 1.488
FULIK 32 comptox 714 18-JAN-18 124413826 719884 0.578 5621 0.00451 0.780
FULIK 33 lipidmaps 714 18-JAN-18 124413826 40363 0.0324 2657 0.00213 6.582
FULIK 34 drugcentral 714 18-JAN-18 124413826 3959 0.00318 1 8.037e-07 0.0252
FULIK 35 carotenoiddb 714 18-JAN-18 124413826 1143 0.000918 307 0.000246 26.85
FULIK 36 metabolights 714 18-JAN-18 124413826 19789 0.0159 0 0 0
FULIK 37 brenda 714 18-JAN-18 124413826 122673 0.0986 45948 0.0369 37.45
FULIK 38 rhea 714 18-JAN-18 124413826 7197 0.00578 0 0 0


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