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	[[ZINC15:Levels]]		Examples organized by [[ZINC15:Levels]], part of [[ZINC15:examples]].
	== Level 4 - privileged access ==		== Level 4 - privileged access ==
	Ask us if you require this level of access to ZINC.		Ask us if you require this level of access to ZINC.

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			{{TOCright}}
			[[ZINC15:Levels]]
	== Level 4 - privileged access ==		== Level 4 - privileged access ==
	Ask us if you require this level of access to ZINC.		Ask us if you require this level of access to ZINC.

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	== Level 8 - Questions we cannot answer (yet) ==		== Level 8 - Questions we cannot answer (yet) ==


			Back to [[ZINC15:examples]]
			[[Category:ZINC15]]
			[[Category:Idioms]]
			[[Category:Tutorials]]

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New page

== 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) ==

ZINC15:examples:private - Revision history

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