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 | |||
= | == 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 | |||
[[Category: | == 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 == | |||
* 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 | |||
[[Category:Curator]] | |||
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
- 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