Combichem: Difference between revisions
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You can use our server to do Combinatorial chemistry to create a virtual library of syntheticaly, | You can use our server to do Combinatorial chemistry to create a virtual library of syntheticaly, | ||
step1: | |||
/nfs/home/xiaobo/covalent_dock_nir/londonir_method/library_build/reaction_X096/reaction/noSH2/run_smi_reaction.sh noSH2.smi step1.2-pyrimidine.smi | |||
step2: | |||
/nfs/home/xiaobo/covalent_dock_nir/londonir_method/library_build/reaction_X096/reaction2_benzyl_Sulfonyl_fluoride_para/run_smi_reaction.sh step1.out.smi step2.1-benzyl_Sulfonyl_fluoride.smi | |||
Drug analogs of citalopram | |||
http://gimel.compbio.ucsf.edu:8088/substances/subsets/drugs/?ecfp4.data:tanimoto=3794601 | |||
Drugs that are aggregators | |||
http://gimel.compbio.ucsf.edu:8088/substances/subsets/aggregators+drugs/ | |||
http://zinc15.docking.org:8015/substances.txt?features:contains=213 | 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 | |||
Line 22: | Line 47: | ||
http://zinc15.docking.org:8015/substances.txt:smiles,sub_id,dice,similarity?ecfp4.data:dice=zinc53 | 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]] | Back to [[ZINC15:Actions]] | ||
[[Category:ZINC15]] | [[Category:ZINC15]] |
Latest revision as of 22:14, 7 August 2015
You can use our server to do Combinatorial chemistry to create a virtual library of syntheticaly,
step1:
/nfs/home/xiaobo/covalent_dock_nir/londonir_method/library_build/reaction_X096/reaction/noSH2/run_smi_reaction.sh noSH2.smi step1.2-pyrimidine.smi
step2:
/nfs/home/xiaobo/covalent_dock_nir/londonir_method/library_build/reaction_X096/reaction2_benzyl_Sulfonyl_fluoride_para/run_smi_reaction.sh step1.out.smi step2.1-benzyl_Sulfonyl_fluoride.smi
Drug analogs of citalopram
http://gimel.compbio.ucsf.edu:8088/substances/subsets/drugs/?ecfp4.data:tanimoto=3794601
Drugs that are aggregators
http://gimel.compbio.ucsf.edu:8088/substances/subsets/aggregators+drugs/
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