Combichem

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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


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