ZINC15:Backlog: Difference between revisions
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ZINC catalog processing pipeline | 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 | |||
== | |||
* pubchem upload | |||
* ring curation | |||
* pattern curation | |||
Revision as of 17:36, 25 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
- 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