ZINC15:Backlog

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 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,

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