ZINC15:examples
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This continues to be an aspirational document, but we really are working on it!
Examples organized by public/private and level of difficulty == See ZINC15:Levels for a description of our classification of questions by how easy it is to answer them. Please see also ZINC15:videos for discussions of various topics. Please also see ZINC15:examples:screening and ZINC15:examples:resources for more examples.
Public Access
Level 1 questions - easy to answer using webpage
Ligands for Dopamine D2 receptor:
http://zinc15.docking.org/genes/DRD2/substances
All available genes
http://zinc15.docking.org/genes
How many ChEMBL targets have at least one purchasable compound for sale?
zinc15.docking.org/activities:target.uniprot?catalog.purchasable .....
How many ligands for class F GPCRs are for sale?
zinc15.docking.org/substances.txt:smiles,sub_id,gene.name?subclass=name=GPCR-F&substance.purchasability:ge=10&count=all
What is the nearest metabolite or drug to my compound?
zinc15.docking.org/substances.txt?ecfp4.data:tanimoto,0.5=<url-encoded-smiles>
thus for ZINC27,
zinc15.docking.org/substances.txt?ecfp4.data:tanimoto,0.5=N[C@@H](CCc1ccc(N(CCCl)CCCl)cc1)C(=O)O
Which FDA approved drugs are also metabolites? zinc15.docking.org/substances?substance.features:contains=211,202&count=all
Which compounds are in Drugbank but not in ChEMBL Drugstore?
Which genes have a ligand reported that binds at 10nM concentration or better?
zinc15.docking.org/activities.txt:gene.name?activities.affinitynm:ge=8&distinct=gene.name&count=all
Which targets do hydroxamic acids bind to?
zinc15.docking.org/targets.txt:target.uniprot?structure.contains=C(=O)[ND2][OD1]&distinct=target.uniprot&count=all
Which vendors sell the most biogenic compounds (natural products), and what are those compounds?
zinc15.docking.org/catitms.txt:catalog.short_name,catitm.supplier_code,substance.zinc_id,substance.smiles?catalog.np=1&count=all
How many primary amines as for sale in preparative quantitites?
zinc15.docking.org/substances.txt?substance.structure:contains=[ND1]&catalog.bb=True&count=all
Level 2 questions - edit URL by hand
This is usually because we have not yet gotten around to writing a graphical interface for this class of questions.
Description
zinc15.docking.org/substances.txt:smiles,zinc_id,tanimoto_similarity?catalog.purchasable%20gt%209&ecfp4.data%20similarto%20CC(=O)Oc1ccccc1C(=O)O%20within%20.5?count=all
How many primary amines are available for sale in preparative quantities?
URL="zinc15.docking.org:8015/substances.txt?substance.structure:contains=[ND1]&catalog.bb=True&substance.purchasability:gt=9&count=all" wget -o log -O amines.smi "$URL" wc -l amines.smi
answer: xxxx
Table 6
1 compounds:
http://zinc15.docking.org/substances.txt:smiles,zinc_id?structure-contains=CS(=O)(=O)[ND1]&substance.purchasability=for-sale
genes: 2
http://zinc15.docking.org/substances.txt:smiles,zinc_id?substance.purchasability=for-sale&structure-contains=C(=O)[ND2][OD1]
3
http://zinc15.docking.org/substances.txt:smiles,zinc_id?purchasability=for-sale&structure-contains=cC(=O)[OD1]
4
zinc15.docking.org/v1/substances.txt:smiles,zinc_id?purchasability=for-sale&structure-contains=CC(=O)[OD1]
5.
zinc15.docking.org/substances.txt:smiles,zinc_id?purchasability=for-sale&structure-contains=[SH]&count=all
6. Primary amines.
Table 7 - What genes do warheads hit?
compounds: 1
zinc15.docking.org/substances.txt:smiles,zinc_id?structure-contains=CS(=O)(=O)[ND1]&purchasability=for-sale
2
zinc15.docking.org/substances.txt:smiles,zinc_id?purchasability=for-sale&structure-contains=C(=O)[ND2][OD1]
3
zinc15.docking.org/substances.txt:smiles,zinc_id?purchasability=for-sale&structure-contains=cC(=O)
4
http://zincapi.ucsf.bkslab.org/v1/substances/txt:smiles,zinc_id/substance.purchasability%20gt%209&structure%20contains%20CC(=O)[OD1]
5.
Examples mentioned in the paper
Table 8A
1. http://zincapi.ucsf.bkslab.org/v1/substances/txt:smiles,zinc_id/substance.features%20contains%20201, 2. http://zincapi.ucsf.bkslab.org/v1/substances/txt:smiles,zinc_id/substance.features%20contains%20202, 3. http://zincapi.ucsf.bkslab.org/v1/substances/txt:smiles,zinc_id/substance.features%20contains%20203,
&substance.purchasability >20 =20, =10, >1.
Level 3 questions - not possible in one line - requires python
Using a bit of python can dramatically extend the power of the ZINC website.
Private access required
Level 4 - privileged access
Ask us if you require this level of access to ZINC.
Level 5 - command line ZINC shell
Level 6 - SQL
How to calculate results from the ZINC15 2015 paper:
Table 2 - Genes, Uniprot codes and annotated compounds by affinity bin ==
- * select organism_fk, count(gene_id) from gene group by organism_fk;
zinc15.docking.org/genes.txt:count(*)?group-by=organism_fk
- + select g.organism_fk, count(a.anno_id) from annotation a, gene g where a.gene_fk = g.gene_id group by g.organism_fk;
zinc15.docking.org/targets.txt:count(*)?group-by=gene.organism_fk
- $ select count(distinct(n.sub_id_fk)),g.organism_fk from gene g, annotation a, note n where g.gene_id = a.gene_fk and a.anno_id = n.anno_id_fk and n.affinitynm >= 9 group by g.organism_fk;
zinc15.docking.org/ not sure we can do this!
Table 3 - Gene Target Classes
- * select count(g.gene_id),tc.major_class from target_class tc, gene g where g.target_class_fk = tc.target_class_id group by tc.major_class order by tc.major_class
- + select count(distinct(s.sub_id)),tc.major_class from gene g, substance s, note n, annotation a, target_class tc where g.gene_id = a.gene_fk and g.target_class_fk = tc.target_class_id and n.anno_id_fk = a.anno_id and s.sub_id = n.sub_id_fk and s.purchasability >20, 20, 10 group by tc.major_class
- $ select count(distinct(g.gene_id)), tc.major_class from target_class tc, gene g, substance s, note n, annotation a where s.sub_id = n.sub_id_fk and a.anno_id = n.anno_id_fk and a.gene_fk = g.gene_id and g.target_class_fk = tc.target_class_id and s.purchasability > 9 group by tc.major_class;
Table 4 - Chemical Diversity by Gene
4) histogram of clusters per gene.
select c.gene_fk, g.name, count(c.cluster_id) from cluster c, gene g where g.gene_id = c.gene_fk and c.ordinal = 1 group by c.gene_fk,g.name order by count(c.cluster_id) desc;
for any one pick the smiles:
select smiles,sub_id from substance where sub_id in (select rep_sub_id_fk from cluster where gene_fk = 57387 and ordinal=1);
another
select c.gene_fk, g.name, count(c.cluster_id) from cluster c, gene g where g.gene_id = c.gene_fk and c.ordinal = 1 group by c.gene_fk,g.name order by count(c.cluster_id) desc;
another
select gene_fk, count(cluster_id) from cluster where ordinal = 1 group by gene_fk order by count(cluster_id) desc ;
Table 5 - Genes per compound as a function of affinity cutoff (polypharmacology)
this is almost for sure wrong:
select sub_id count(sub_id_fk) from note as n join annotation as a on n.anno_id_fk = a.anno_id join gene as g on g.gene_id = a.gene_fk group by n.sub_id_fk having min(n.affinitynM) >= 9;
NEW
Non purch:
select count(sub_id_fk) as num_compounds, cgi as having_num_genes from (select n.sub_id_fk as sub_id_fk , count(distinct(g.gene_id)) as cgi from gene g, annotation a, note n where g.gene_id = a.gene_fk and a.anno_id = n.anno_id_fk and n.affinitynm >= 9 group by n.sub_id_fk) as t group by cgi order by cgi;
Heavy hitters:
select n.sub_id_fk as sub_id_fk , count(distinct(g.gene_id)) as cgi from gene g, annotation a, note n where g.gene_id = a.gene_fk and a.anno_id = n.anno_id_fk and n.affinitynm >= 9 group by n.sub_id_fk order by cgi desc limit 10;
Purch:
select count(sub_id_fk) as num_compounds, cgi as having_num_genes from (select n.sub_id_fk as sub_id_fk , count(distinct(g.gene_id)) as cgi from gene g, annotation a, note n, catalog_item ci, catalog c where c.cat_id=ci.cat_id_fk and ci.sub_id_fk = n.sub_id_fk and g.gene_id = a.gene_fk and a.anno_id = n.anno_id_fk and n.affinitynm >= 8 and c.purchasable>9 group by n.sub_id_fk) as t group by cgi order by cgi;
Heavy hitters (purch):
select n.sub_id_fk as sub_id_fk , count(distinct(g.gene_id)) as cgi from gene g, annotation a, note n, catalog_item ci, catalog c where c.cat_id=ci.cat_id_fk and ci.sub_id_fk = n.sub_id_fk and g.gene_id = a.gene_fk and a.anno_id = n.anno_id_fk and n.affinitynm >= 8 and c.purchasable>9 group by n.sub_id_fk
Level 7 - Python+SQL
Level 8 - Questions we cannot answer (yet)
NEW TABLE 8
chemical warheads and the genes they hit as a function of affinity.
http://zincapi.ucsf.bkslab.org/v1/activities/txt:target.gene.name,substance.smiles,substance.zinc_id,substance.purchasability/activity.affinitynm ge 7&substance.structure%20contains%20cC(=O)[OD1]?count=all
Table 8B
http://zincapi.ucsf.bkslab.org/v1/substances/txt:smiles,zinc_id/substance.features%20contains%20211, http://zincapi.ucsf.bkslab.org/v1/substances/txt:smiles,zinc_id/substance.features%20contains%20212, http://zincapi.ucsf.bkslab.org/v1/substances/txt:smiles,zinc_id/substance.features%20contains%20213,
&substance.purchasability >20 =20, =10, >1.
Figure 1
Drawn. probably to delete.
Figure 2
Non-purch final:
psql -h samekh -U test zinc15 -c "select count(distinct(n.sub_id_fk)) as num_compds, g.name as gene_name from gene g, annotation a, note n where g.gene_id = a.gene_fk and a.anno_id = n.anno_id_fk and n.affinitynm >= 5 and g.organism_fk = 1 group by g.name " > 1-10um.txt
Purch final:
psql -h samekh -U test zinc15 -c "select count(distinct(n.sub_id_fk)) as num_compds, g.name as gene_name from gene g, annotation a, note n, catalog_item ci, catalog c where c.cat_id=ci.cat_id_fk and ci.sub_id_fk = n.sub_id_fk and g.gene_id = a.gene_fk and a.anno_id = n.anno_id_fk and n.affinitynm >= 5 and g.organism_fk = 2 and c.purchasable > 9 group by g.name" > 2-10um-purch.txt
Unknown
http://api.docking.org/v1/activities/txt:target.gene.name,sub_id_fk,affinitynm,substance.best_purchasbility
New non-purch
select count(distinct(n.sub_id_fk)) as num_compds, g.name as gene_name from gene g, annotation a, note n where g.gene_id = a.gene_fk and a.anno_id = n.anno_id_fk and n.affinitynm >= 6 and g.organism_fk = 1 group by g.name; (by organism x 4)
Purch:
select count(distinct(n.sub_id_fk)) as num_compds, g.name as gene_name from gene g, annotation a, note n, catalog_item ci, catalog c where c.cat_id=ci.cat_id_fk and ci.sub_id_fk = n.sub_id_fk and g.gene_id = a.gene_fk and a.anno_id = n.anno_id_fk and n.affinitynm >= 8 and g.organism_fk = 2 and c.purchasable > 9 group by g.name limit 10;
Figure 3
Actions
Translate
zinc15.docking.org/actions/translate
Nearest Metabolite
zinc15.docking.org/actions/translate
Build dockable library
zinc15.docking.org/actions/build-library
One-step reactions
zinc15.docking.org/actions/reaction
http://zinc15.docking.org/substances/subsets/fda+biogenic/
http://zinc15.docking.org/subclasses/phosphatase/substances/subsets/biogenic/
http://zinc15.docking.org/substances/subsets/biogenic/?genes-any-sub_class_name=GPCR-A&predictions-any-major_class_name=ion%20channel
http://zinc15.docking.org/substances/subsets/biogenic/?genes-any-sub_class_name=GPCR-A&genes-any-major_class_name=ion%20channel
http://zinc15.docking.org/substances/subsets/biogenic/having/rings/subsets/triple/
http://zinc15.docking.org/genes/MCHR2/targets/ http://zinc15.docking.org/substances/subsets/world+natural-products/ http://zinc15.docking.org/genes/having/no-activities/subsets/1uM/?related.purchasability=for-sale&num_substances-ge=1 http://zinc15.docking.org/genes/having/no-activities/subsets/1uM/?related.purchasability=for-sale&num_substances-ge=1
http://zinc15.docking.org/genes/APLNR/substances/subsets/for-sale/table.html
http://zinc15.docking.org/genes/APLNR/substances/subsets/for-sale/
http://zinc15.docking.org/genes/subsets/gpcra/having/no-activities/subsets/100nM/?num_substances-ge=1
http://zinc15.docking.org/genes/subsets/gpcra/having/no-activities/subsets/1uM/
http://zinc15.docking.org/genes/subsets/gpcra/having/activities/?related.affinity-lt=6&num_purchasable=1&num_substances-gt=0
5HT ligands, colored by endogenous ligand
http://zinc15.docking.org/genes/HTR1D/substances/?highlight=5-HT&ecfp4_fp-tanimoto=NCCc1c%5BnH%5Dc2ccc%28O%29cc12
sorted by affinity....
http://zinc15.docking.org/genes/HTR1D/activities/?highlight=5-HT&substance.ecfp4_fp-tanimoto=NCCc1c%5BnH%5Dc2ccc%28O%29cc12
alter user zincfree set search_path = "$user", free, public;
http://zinc15.docking.org/substances/subsets/world/having/no-genes+no-predictions/ http://zinc15.docking.org/substances/subsets/world/having/no-genes+predictions/ http://zinc15.docking.org/substances/subsets/world/having/no-genes/ http://zinc15.docking.org/rings/indole/substances/subsets/world/having/no-genes/ http://zinc15.docking.org/substances/subsets/world/having/patterns/subsets/pains/?sort=no http://zinc15.docking.org/substances/subsets/aggregators/having/trials/ http://zinc15.docking.org/substances/subsets/endogenous/having/patterns/subsets/pains/?sort=no (lots of incorrectly curated)