ZINC15:Backlog: Difference between revisions

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ZINC catalog processing pipeline
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


* '''Jan 20 - new loading'''


== 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


== processed on zinc12, to load on zinc15 when pipeline gets back on line ==
* chbrbb, chbr, molport. molportbb, molport-v (new), specs, specsbb, specsnp


== to do list ==  
== write asking for catalog, as soon as issues solved ==


* pubchem upload
Accela ChemBio Inc.
* ring curation
Chem-Impex International Inc
* pattern curation
Chemodex Ltd.
* ambinter
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




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
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