ZINC15:Backlog: Difference between revisions

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ZINC catalog processing pipeline
ZINC catalog processing pipeline


= c2 recently done =  
= stuff to do =
acros, syminnovabb, alfa, santiago, bidebb, csd, lipid
* Keep track of endogenous ligand for each protein
* bioisosteric substitution
* curate patterns
* clean up rings
* loading
* nplike, bioactive like
* chembl20, all cmpds also target free
*
= ZINC15 =


= c2 done soon =  
== in progress ==
* cmcd, lopac, mddr, molportbb sial, sialbb
* alinda, alindabb
* bepharm


= c2 in progress =
* cdiv, drugstore, bindingdb, chembl20


= ready for C2, not to be reloaded in C0 =  
== updated in Feb 2016, vendor contacted ==
mcule, molport,  tocris, tocriscreen


= written, done, ready for C2 =  
== updated Feb 2016, modulo various issues ==
  acemolbb, alinda, alindabb, edasa,
  ambint    enamine-v  iflabbb    mce        nutrichem  otavabb-v      specsbb      towrapup      vitasmbb
  bidebb, fluorochem, selleck, debyescibb
  biosynth          enaminebb  infarmatik  molport    otava      quartzy        specsnp      unpd
  synquestbb, alfa, arkbb, ryanbb
  akos        broken    emol        iflab          molport-v  otava-v              syntharise
  sialbb, mayb, enaminebb, cdiv, ryan, ibsdrugs, maybbb, alinda, alindabb
  akos-v      chbr      enamine    iflab-v    iuphar      molportbb  otavabb      synthonixbb  vitasm


* sial, ibsnp, b2starbb


== write asking for catalog, as soon as issues solved ==


Accela ChemBio Inc.
Chem-Impex International Inc
Chemodex Ltd.
Curpys Chemicals Ltd
Heteroz, LLC
Reddy Chemtech Inc.
Advanced ChemBlocks Inc,
== watch for update, expected soon ==
== ongoing curation ==
* pubchem upload monthly
* ring curation - remove dups and brokens
* pattern curation - more specialization. fix incorrect pains
== contact ==
* http://advamacs.com/
* http://pkuxxj.pku.edu.cn/CVDHD/download.php  - cardiovascular disease herbal database
* http://www.adooq.com/
* www.MedChemExpress.com
== expecting ==
* queena (Oct 15)
== received 2015-10 but not done ==
* medchemexpress.com.
== received 2015-09 but not done ==
* EDASA
* Aobious
* others in in box.
* hmdbendo still contains aspirin.  somehow. must remove.
* remove smpdb from metabolites (and update values)
* remove fingerprints of benched
* maybe move retired from zinc12 to zinc15
* change purchasable to for-sale in subsets
* descriptions, counts in subsets
* create subsets of targets
* lead-like, frag-like, drug-like subsets




= loading =
timtecbb, ibs, ibsnp, enamine, timtec
running: bindingdb, apexmolbb, ibs


= pending catalogs =
* prestwick C0 C2
* fchgroup - C0 - C2


[[Category:ZINC15]]
[[Category:Curator]]
[[Category:Curator]]

Latest revision as of 23:50, 12 February 2016

ZINC catalog processing pipeline

stuff to do

  • Keep track of endogenous ligand for each protein
  • bioisosteric substitution
  • curate patterns
  • clean up rings
  • loading
  • nplike, bioactive like
  • chembl20, all cmpds also target free

ZINC15

in progress

  • alinda, alindabb
  • bepharm


updated in Feb 2016, vendor contacted

updated Feb 2016, modulo various issues

ambint    enamine-v  iflabbb     mce        nutrichem  otavabb-v       specsbb      towrapup      vitasmbb
biosynth          enaminebb  infarmatik  molport    otava      quartzy         specsnp      unpd
akos         broken    emol        iflab          molport-v  otava-v               syntharise 
akos-v       chbr      enamine     iflab-v    iuphar      molportbb  otavabb      synthonixbb  vitasm


write asking for catalog, as soon as issues solved

Accela ChemBio Inc. Chem-Impex International Inc Chemodex Ltd. Curpys Chemicals Ltd Heteroz, LLC Reddy Chemtech Inc. Advanced ChemBlocks Inc,

watch for update, expected soon

ongoing curation

  • pubchem upload monthly
  • ring curation - remove dups and brokens
  • pattern curation - more specialization. fix incorrect pains


contact

expecting

  • queena (Oct 15)

received 2015-10 but not done

  • medchemexpress.com.

received 2015-09 but not done

  • EDASA
  • Aobious
  • others in in box.
  • hmdbendo still contains aspirin. somehow. must remove.
  • remove smpdb from metabolites (and update values)
  • remove fingerprints of benched
  • maybe move retired from zinc12 to zinc15
  • change purchasable to for-sale in subsets
  • descriptions, counts in subsets
  • create subsets of targets
  • lead-like, frag-like, drug-like subsets