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Uniques: Structures By Source. last updated:16 DEC 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 (939), 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 939 14-DEC-18 127191524 1819286 1.430 12603 0.00990 0.692
FULIK 2 drugbank 939 14-DEC-18 127191524 9290 0.00730 34 2.673e-05 0.365
FULIK 3 pdb 939 14-DEC-18 127191524 27120 0.0213 1737 0.00136 6.404
FULIK 4 gtopdb 939 14-DEC-18 127191524 7031 0.00552 44 3.459e-05 0.625
FULIK 5 pubchem_dotf 939 14-DEC-18 127191524 5646 0.00443 20 1.572e-05 0.354
FULIK 6 kegg_ligand 939 14-DEC-18 127191524 14033 0.0110 45 3.537e-05 0.320
FULIK 7 chebi 939 14-DEC-18 127191524 90353 0.0710 1432 0.00112 1.584
FULIK 8 nih_ncc 939 14-DEC-18 127191524 719 0.000565 10 7.862e-06 1.390
FULIK 9 zinc 939 14-DEC-18 127191524 16886865 13.27 2564114 2.015 15.18
FULIK 10 emolecules 939 14-DEC-18 127191524 5168336 4.063 64705 0.0508 1.251
FULIK 11 ibm 939 14-DEC-18 127191524 7930403 6.235 312151 0.245 3.936
FULIK 12 atlas 939 14-DEC-18 127191524 676 0.000531 32 2.515e-05 4.733
FULIK 14 fdasrs 939 14-DEC-18 127191524 58184 0.0457 707 0.000555 1.215
FULIK 15 surechembl 939 14-DEC-18 127191524 19839197 15.59 2395154 1.883 12.07
FULIK 17 pharmgkb 939 14-DEC-18 127191524 1638 0.00128 0 0 0
FULIK 18 hmdb 939 14-DEC-18 127191524 113638 0.0893 11850 0.00931 10.42
FULIK 20 selleck 939 14-DEC-18 127191524 1890 0.00148 7 5.503e-06 0.370
FULIK 21 pubchem_tpharma 939 14-DEC-18 127191524 3858588 3.033 105142 0.0826 2.724
FULIK 22 pubchem 939 14-DEC-18 127191524 96564246 75.92 53736300 42.24 55.64
FULIK 23 mcule 939 14-DEC-18 127191524 32919693 25.88 23824581 18.73 72.37
FULIK 24 nmrshiftdb2 939 14-DEC-18 127191524 43342 0.0340 1429 0.00112 3.297
FULIK 25 lincs 939 14-DEC-18 127191524 42694 0.0335 100 7.862e-05 0.234
FULIK 26 actor 939 14-DEC-18 127191524 411229 0.323 19141 0.0150 4.654
FULIK 27 recon 939 14-DEC-18 127191524 1529 0.00120 289 0.000227 18.90
FULIK 28 molport 939 14-DEC-18 127191524 7363011 5.788 234798 0.184 3.188
FULIK 29 nikkaji 939 14-DEC-18 127191524 3439411 2.704 339216 0.266 9.862
FULIK 31 bindingdb 939 14-DEC-18 127191524 665967 0.523 8508 0.00668 1.277
FULIK 32 comptox 939 14-DEC-18 127191524 742310 0.583 7872 0.00618 1.060
FULIK 33 lipidmaps 939 14-DEC-18 127191524 41052 0.0322 2854 0.00224 6.952
FULIK 34 drugcentral 939 14-DEC-18 127191524 3975 0.00312 1 7.862e-07 0.0251
FULIK 35 carotenoiddb 939 14-DEC-18 127191524 1169 0.000919 311 0.000244 26.60
FULIK 36 metabolights 939 14-DEC-18 127191524 20532 0.0161 1 7.862e-07 0.00487
FULIK 37 brenda 939 14-DEC-18 127191524 127121 0.0999 47451 0.0373 37.32
FULIK 38 rhea 939 14-DEC-18 127191524 7587 0.00596 0 0 0
FULIK 39 chemicalbook 939 14-DEC-18 127191524 24415 0.0191 359 0.000282 1.470


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