More cool zinc15 tricks

Here are questions you can ask. Ideally, work these into a tutorial of some kind:

Natural products = biogenic minus metabolites:

http://zinc15.docking.org/substances/subsets/biogenic.smi:zinc_id,purchasability?~features-contains=202&count=all

A second way of asking the same question:

http://zinc15.docking.org/substances.smi:zinc_id,purchasability?features-contains=203&~features-contains=202&count=all

primary amines, building blocks, for sale

http://zinc15.docking.org:8015/substances.txt:smiles,sub_id,purchasability?substance.structure:contains=[ND1][CX4]&catalog.bb=True&substance.purchasability:gt=9&count=all

purchasable class-F gpcr ligands:

http://zinc15.docking.org:8015/activities.txt:substance.smiles,substance.sub_id,substance.purchasability?subclass.name:eq=GPCR-F&substance.purchasability:gt=9&count=all

SLC5A1 glucose cotransporter and in chembl20

http://zinc15.docking.org/genes/SLC5A1/substances/?catalog.short_name=chembl20

Analogs of ZINC000003875408 that bind to SLC5A1:

http://zinc15.docking.org/genes/SLC5A1/substances?ecfp4_fp-dice=ZINC000003875408

Purchasable compounds for SLC5A1, ordered by decreasing similarity to ZINC000003875408

http://zinc15.docking.org/genes/SLC5A1/substances/subsets/purchasable+in-vitro/?ecfp4_fp-dice=ZINC000003875408

Upload a set of molecules, look them up in ZINC, output them if a) it is in ZINC, b) it matches the pattern

curl http://zinc15.docking.org/substances/resolved/ -F upload=@test_substances.txt.save -F identifiers=true -F structures=true -F multiple=true -F names=true -F output_format=smi > test.smi
(curl -X POST -u user:pass -H "Content-Type: multipart/form-data" -F upload=@test2.smi -F identifiers=true -F structures=true -F charges=true -F scaffolds=true -F multiple=true \
"http://band.desktop.ucsf.bkslab.org:8088/substances/resolved/" -F output_format=smi -F output_fields=smiles,zinc_id -F 'structure-contains=n1ccccc1' -F suppliers=)

Then, look up the targets of these compound:

wget --user xxx--password xxx -o log -O final.txt "http://zinc15.docking.org/activities.txt" -F zinc_id-in=@abc.txt -F count=all

http://zinc15.docking.org/substances/?substance.patterns-any-type_name=weak-electrophile