Combichem: Difference between revisions
Jump to navigation
Jump to search
(asdf) |
(asdf) |
||
Line 5: | Line 5: | ||
In ChEMBL, 1-10 uM, and an aggregator | In ChEMBL, 1-10 uM, and an aggregator | ||
http://gimel.compbio.ucsf.edu:8088/activities.txt?substance.features:contains=220&activity.affinity:between=5,6&catalog.short_name=chembl20&count=all | http://gimel.compbio.ucsf.edu:8088/activities.txt?substance.features:contains=220&activity.affinity:between=5,6&catalog.short_name=chembl20&count=all | ||
and purchasable, and custom columns: | |||
wget -o 1.log -O 1.txt "http://gimel.compbio.ucsf.edu:8088/activities.txt:substance.smiles,substance.zinc_id,affinity,gene.name?activity.affinity:between=5,5.2&catalog.short_name=chembl20&substance.purchasability=50&count=all" | |||
correct. | correct. |
Revision as of 21:35, 2 April 2015
You can use our server to do Combinatorial chemistry to create a virtual library of syntheticaly,
hmmm, this is just a list of urls to capture.
In ChEMBL, 1-10 uM, and an aggregator
http://gimel.compbio.ucsf.edu:8088/activities.txt?substance.features:contains=220&activity.affinity:between=5,6&catalog.short_name=chembl20&count=all
and purchasable, and custom columns:
wget -o 1.log -O 1.txt "http://gimel.compbio.ucsf.edu:8088/activities.txt:substance.smiles,substance.zinc_id,affinity,gene.name?activity.affinity:between=5,5.2&catalog.short_name=chembl20&substance.purchasability=50&count=all"
correct.
http://zinc15.docking.org:8015/substances/subsets/metabolites+purchasable?ecfp4.data:tanimoto=153
ecfp4.ecfp4_fk:lt=100000;
wget -o 3a.log -O 3a.smi http://localhost:8088/substances.txt:smiles,sub_id,purchasability?substance.structure:contains=[ND1]&catalog.bb=True&substance.purchasability:gt=9&count=all
1.23 M so far
purchasable in-man compounds http://zinc15.docking.org:8015/substances.txt?features:contains=213&substance.purchasability=boutique
http://zinc15.docking.org:8015/substances.txt?substance.features:contains=201&substance.purchasability=boutique
http://zinc15.docking.org:8015/substances.txt?substance.features:contains=201&substance.purchasability=on-demand
http://zinc15.docking.org:8015/substances.txt?substance.features:contains=201&substance.purchasability=in-stock
http://zinc15.docking.org:8015/substances.txt?substance.features:contains=201&substance.purchasability=premier
http://zinc15.docking.org:8015/substances/?inchikey:prefix=WSEQXVZVJXJVFP
http://zinc15.docking.org:8015/substances/ZINC000003794601.txt
http://zinc15.docking.org:8015/substances.txt:smiles,sub_id,dice,similarity?ecfp4.data:dice=zinc53
purchasable amines as building blocks
http://zinc15.docking.org:8015/substances.txt?substance.structure:contains=[ND1]&catalog.bb=True&substance.purchasability:gt=9
peroxide:
http://zinc15.docking.org:8015/substances/?substance.structure:contains=[O][O]
similar to dopamine
http://zinc15.docking.org:8015/substances/?ecfp4.data:tanimoto=33882
Back to ZINC15:Actions