ZINC15:Backlog

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

• http://www.a2zsynthesis.com/download

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