ZINC15:Backlog: Difference between revisions

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* on deck: enamine-v  
* on deck: enamine-v  
*  http://www.a2zsynthesis.com/download


== ongoing curation ==
== ongoing curation ==

Revision as of 07:53, 30 January 2016

ZINC catalog processing pipeline

jan 25 loading of zinc15

  • ready to go: 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

  • on deck: enamine-v

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