Updated 13 June, 2023 to exclude points from the analysis where standard_relation
is not =
. Thanks to Christian Feldmann for pointing out the mistake! There were a very small number of these and the changes don't affect any of the conclusions.
I periodically see people working with ChEMBL data and combining results from different xC50 (I'll use that abbreviation for IC50, AC50, XC50, and EC50 here) assays on the same target into a single data set. This generally leads to me starting off on a rant about how you really shouldn't do that. Well, unless you don't care about the quality of the data set that you're assembling.
Since I've been doing a bunch of data set curation this week, I figured that it would be worthwhile to collect some data from ChEMBL in order to have some numbers and plots to back up my rant. This ended up being a bit of a rabbit hole (a fact which should surprise exactly no one... particularly not me). Here's a brief high-level description of what I did, the actual Python and SQL code is below. I'm working with ChEMBL_32 here.
Here's the TL;DR summary of the results.
If I am careful about which xC50 assays I combine, making sure as much available metadata as possible matches, and then plot the pchembl values for duplicate compounds, I get the following:
The X axis here is the pChEMBL value in one assay, the Y axis is the pChEMBL value in the other assay.
For these ~13K data points R$^2$ is 0.60 and Spearman's R is 0.82. 47% of the points differ by more than 0.3 log units in the two assays and 16% differ by more than one log unit. That's a lot of noise in the data and that is basically the best case scenario for combining xC50 assays.
If I'm not careful at all, and just combine using the target ID and the type of the result (so that I'm not combining IC50 and EC50), I get the following (this time it's a hexbin plot, because otherwise you can't see anything):
For the ~100K data points R$^2$ is 0.53 and Spearman's R is 0.79. 55% of the points differ by more than 0.3 log units in the two assays and 21% differ by more than one log unit. That is, unsurprisingly, even worse than before.
Maybe at some point I'll come back and include a patient explanation of the scientific reasons why it's bad idea to combine data from different xC50 assays, including some specific examples from ChEMBL, but it's hot in my office and I've been in this rabbit hole MUCH TOO LONG already, so I'm not doing that now.
Thanks to Pat Walters for his feedback on an early draft of this.
As always, I'm happy for feedback and comments!
The code, along with some more results, follows
import numpy as np
from scipy import stats
from sklearn.metrics import r2_score
%load_ext sql
%matplotlib inline
import matplotlib.pyplot as plt
plt.style.use('tableau-colorblind10')
plt.rcParams['font.size'] = '16'
import getpass
pw = getpass.getpass()
········
connection_string = f"postgresql://<some details>/chembl_32"
%sql $connection_string \
select distinct(standard_type) from activities where pchembl_value is not null;
11 rows affected.
standard_type |
---|
Potency |
EC50 |
% inhibition |
log(43000/Ki) |
IC50 |
AC50 |
pIC50 |
XC50 |
Ki |
Inhibition |
Kd |
As an aside: I find it very strange that there are pChEMBL values for things like % inhibition. But I'm not going to dig into that here.
Step one: collect the counts of the amount of activity data we're interested in on a per assay basis.
connection_string = f"postgresql://<some details>/chembl_32"
%sql $connection_string \
drop table if exists IC50_assays
%sql \
select assay_id,assays.chembl_id assay_chembl_id,description,tid,targets.chembl_id target_chembl_id,\
count(distinct(molregno)) cnt,pref_name into temporary table IC50_assays \
from activities \
join docs using (doc_id) \
join assays using(assay_id) \
join target_dictionary as targets using (tid) \
where pchembl_value is not null \
and (standard_type='IC50' or standard_type='AC50' or \
standard_type='pIC50' or standard_type='XC50' or standard_type='EC50') \
and docs.year is not null \
and standard_units = 'nM' \
and data_validity_comment is null \
and standard_relation = '=' \
and target_type = 'SINGLE PROTEIN' \
and lower(description) not like '%mutant%' and lower(description) not like '%recombinant%' \
group by (assay_id,assays.chembl_id,description,tid,targets.chembl_id,pref_name) order by cnt desc;
Done. * postgresql://<some details>/chembl_32 79266 rows affected.
[]
Quick point here: there are ~79K assays with data meeting our criteria
Grab the activity values from the assays which have between 20 and 100 unique compounds:
%sql \
drop table if exists goldilocks
%sql \
select assay_id,tid,molregno,pchembl_value into temporary table goldilocks from activities \
join IC50_assays using (assay_id) \
where pchembl_value is not null and cnt>=20 and cnt<=100;
* postgresql://<some details>/chembl_32 Done. * postgresql://<some details>/chembl_32 355240 rows affected.
[]
Determine the number of overlapping compounds between each pair of assays that have the same target. I really really appreciate how easy it is to do this in SQL.
%sql \
drop table if exists goldilocks_ovl
%sql \
select c1.tid,c1.assay_id aid1,c2.assay_id aid2,count(distinct c1.molregno) ovl into temporary table goldilocks_ovl \
from goldilocks c1 cross join goldilocks c2 \
join assays a1 on (c1.assay_id=a1.assay_id) \
join assays a2 on (c2.assay_id=a2.assay_id) \
where c1.assay_id>c2.assay_id and c1.tid=c2.tid and c1.molregno=c2.molregno \
group by (c1.tid,c1.assay_id,c2.assay_id) order by ovl desc;
* postgresql://<some details>/chembl_32 Done. * postgresql://<some details>/chembl_32 16631 rows affected.
[]
There are ~16K pairs of assays.
Filter that down to assay pairs which have at least 5 compounds in common. Also annotate the table with the overall compound counts in each assay
%sql \
drop table if exists goldilocks_ovl2
%sql \
select ovl.*,count(distinct a1.molregno) a1cnt,count(distinct a2.molregno) a2cnt into temporary table goldilocks_ovl2 \
from goldilocks_ovl ovl join activities a1 on (aid1=a1.assay_id) join activities a2 on (aid2=a2.assay_id) \
where ovl>5 group by (ovl.tid,ovl.aid1,ovl.aid2,ovl.ovl);
* postgresql://<some details>/chembl_32 Done. * postgresql://<some details>/chembl_32 1390 rows affected.
[]
We're down to 1390 pairs of assays.
And further annotate it with ChEMBL IDs for the assays and targets.
%sql \
drop table if exists goldilocks_ovl3
%sql \
select lu3.chembl_id target_chembl_id,lu1.chembl_id assay1_chembl_id,lu2.chembl_id assay2_chembl_id,ovl,a1cnt,a2cnt,aid1,aid2 into temporary table goldilocks_ovl3 from goldilocks_ovl2 \
join chembl_id_lookup lu1 on (aid1=lu1.entity_id and lu1.entity_type='ASSAY') \
join chembl_id_lookup lu2 on (aid2=lu2.entity_id and lu2.entity_type='ASSAY') \
join chembl_id_lookup lu3 on (tid=lu3.entity_id and lu3.entity_type='TARGET');
* postgresql://<some details>/chembl_32 Done. * postgresql://<some details>/chembl_32 1390 rows affected.
[]
Now we can start doing the analysis.
The ChEMBL assay table has a number of fields describing the asssay. We'll start by only comparing pairs of assays where ALL of those fields match.
d = %sql \
select ovl3.*,a1.assay_organism a1_s,a2.assay_organism a2_s from goldilocks_ovl3 ovl3 \
join assays a1 on (assay1_chembl_id=a1.chembl_id) join assays a2 on (assay2_chembl_id=a2.chembl_id) \
where a1.assay_type = a2.assay_type \
and a1.assay_organism is not distinct from a2.assay_organism \
and a1.assay_category is not distinct from a2.assay_category \
and a1.assay_tax_id is not distinct from a2.assay_tax_id \
and a1.assay_strain is not distinct from a2.assay_strain \
and a1.assay_tissue is not distinct from a2.assay_tissue \
and a1.assay_cell_type is not distinct from a2.assay_cell_type \
and a1.assay_subcellular_fraction is not distinct from a2.assay_subcellular_fraction \
and a1.bao_format is not distinct from a2.bao_format \
order by ovl desc;
pts = []
for row in d:
aid1 = row[6]
aid2 = row[7]
ad = %sql \
select a1.molregno,a1.pchembl_value a1_pchembl,a2.pchembl_value a2_pchembl from \
(select * from activities where pchembl_value is not null and assay_id=:aid1 \
and standard_units = 'nM' \
and data_validity_comment is null \
and standard_relation = '=' \
) a1 \
join (select * from activities where pchembl_value is not null and assay_id=:aid2 \
and standard_units = 'nM' \
and data_validity_comment is null \
and standard_relation = '=' \
) a2 \
using (molregno) \
where a1.standard_type = a2.standard_type;
for row in ad:
pts.append(list(row))
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affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected.
And plot that data and generate some stats. Descriptions of the plots and stats are below
delta_accum = {}
titl = 'no mismatches'
plt.figure(figsize=(12,12))
xp = np.array([x[1] for x in pts])
yp = np.array([x[2] for x in pts])
plt.subplot(2,2,1)
plt.scatter(xp,yp,alpha=0.2,edgecolors='none');
plt.plot((4,11),(4,11),'k-');
plt.plot((4,11),(3,10),'k--');
plt.plot((4,11),(5,12),'k--');
plt.plot((4,11),(3.7,10.7),'k-.');
plt.plot((4,11),(4.3,11.3),'k-.');
plt.xlabel('assay1 pchembl')
plt.ylabel('assay2 pchembl')
plt.title(titl)
plt.subplot(2,2,2)
plt.hexbin(xp,yp,cmap='Blues',bins='log');
plt.plot((4,11),(4,11),'k-');
plt.plot((4,11),(3,10),'k--');
plt.plot((4,11),(5,12),'k--');
plt.plot((4,11),(3.7,10.7),'k-.');
plt.plot((4,11),(4.3,11.3),'k-.');
plt.xlabel('assay1 pchembl')
plt.ylabel('assay2 pchembl')
plt.subplot(2,2,3)
delts = np.abs(xp-yp)
delta_accum['all_match'] = delts
plt.hist(delts,bins=20);
plt.xlabel('delta pchembl');
plt.tight_layout()
r,p = stats.spearmanr(xp,yp)
r2 = r2_score(xp,yp)
print(f'R2={r2:.2f}, Spearman R={r:.2f}')
npts = len(delts)
frac1 = sum(delts>0.3)/npts
frac2 = sum(delts>1)/npts
print(f'{npts} points. Fraction > 0.3: {frac1:.2f}, fraction > 1.0: {frac2:.2f}')
bins = [6,7,8,9]
print(f'Fraction with different classifications:')
for b in bins:
missed = sum((xp - b)*(yp-b) <0)/ npts
print(f'\t bin={b}: {missed:.2f}')
R2=0.60, Spearman R=0.82 13117 points. Fraction > 0.3: 0.47, fraction > 1.0: 0.16 Fraction with different classifications: bin=6: 0.11 bin=7: 0.14 bin=8: 0.11 bin=9: 0.04
The first two plots are showing the same thing: the value in one assay plotted against the value in the other; on the left there's a scatter plot, the right has a hexbin plot which makes it a bit easier to see what's going on in the high density regions. The scatter plots include a solid line along y=x, dashed lines offset by $\Delta$ pChEMBL = 1.0, and dot-dashed lines offset by $\Delta$ pChEMBL = 0.3 (a common estimate of experimental error in these types of measurements). The histogram is of |$\Delta$ pChEMBL|, there's no significance to the ordering, so the sign isn't important. There are 13K data points on this plot.
There are some summary stats above the plots. These include R2, Spearman's R, the fraction of points where $\Delta$ pChEMBL > 0.3 and the fraction of points where $\Delta$ pChEMBL > 1.0. Finally, there are a series of values for the fraction of the points which would be assigned to different activity classes in the two assays for different pChEMBL activity thresholds. So here 14% of compounds would be classified differently if we set the threshold for activity at 100 nM.
I think this is probably best case for IC50. And it's not very good. An R2 of 0.6 is pretty sad, and the differences observed
Here I repeat the analysis for any assay pairs which have the same standard_type
(this can be things like "functional", or "binding").
d = %sql \
select ovl3.*,a1.assay_organism a1_s,a2.assay_organism a2_s from goldilocks_ovl3 ovl3 \
join assays a1 on (assay1_chembl_id=a1.chembl_id) join assays a2 on (assay2_chembl_id=a2.chembl_id) \
where a1.assay_type = a2.assay_type \
order by ovl desc;
pts = []
aids = []
for row in d:
cid1 = row[1]
cid2 = row[2]
aid1 = row[6]
aid2 = row[7]
ad = %sql \
select a1.molregno,a1.pchembl_value a1_pchembl,a2.pchembl_value a2_pchembl from \
(select * from activities where pchembl_value is not null and assay_id=:aid1 \
and standard_units = 'nM' \
and data_validity_comment is null \
and standard_relation = '=' \
) a1 \
join (select * from activities where pchembl_value is not null and assay_id=:aid2 \
and standard_units = 'nM' \
and data_validity_comment is null \
and standard_relation = '=' \
) a2 \
using (molregno) \
where a1.standard_type = a2.standard_type;
for row in ad:
pts.append(list(row))
aids.append((cid1,cid2))
* postgresql://<some details>/chembl_32 1132 rows affected. * postgresql://<some details>/chembl_32 88 rows affected. * postgresql://<some details>/chembl_32 88 rows affected. * postgresql://<some details>/chembl_32 209 rows affected. * postgresql://<some details>/chembl_32 85 rows affected. * postgresql://<some details>/chembl_32 85 rows affected. * postgresql://<some details>/chembl_32 90 rows affected. * postgresql://<some details>/chembl_32 77 rows affected. * postgresql://<some details>/chembl_32 73 rows affected. * postgresql://<some details>/chembl_32 71 rows affected. * postgresql://<some details>/chembl_32 67 rows affected. * postgresql://<some details>/chembl_32 65 rows affected. * postgresql://<some details>/chembl_32 63 rows affected. * postgresql://<some details>/chembl_32 57 rows affected. * postgresql://<some details>/chembl_32 62 rows affected. * postgresql://<some details>/chembl_32 62 rows affected. * postgresql://<some details>/chembl_32 62 rows affected. * 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affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 0 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 12 rows affected. * postgresql://<some details>/chembl_32 7 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some 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titl = 'any assay field mismatch except assay type'
plt.figure(figsize=(12,12))
xp = np.array([x[1] for x in pts])
yp = np.array([x[2] for x in pts])
plt.subplot(2,2,1)
plt.scatter(xp,yp,alpha=0.1,edgecolors='none');
plt.plot((4,11),(4,11),'k-');
plt.plot((4,11),(3,10),'k--');
plt.plot((4,11),(5,12),'k--');
plt.plot((4,11),(3.7,10.7),'k-.');
plt.plot((4,11),(4.3,11.3),'k-.');
plt.xlabel('assay1 pchembl')
plt.ylabel('assay2 pchembl')
plt.title(titl)
plt.subplot(2,2,2)
plt.hexbin(xp,yp,cmap='Blues',bins='log');
plt.plot((4,11),(4,11),'k-');
plt.plot((4,11),(3,10),'k--');
plt.plot((4,11),(5,12),'k--');
plt.plot((4,11),(3.7,10.7),'k-.');
plt.plot((4,11),(4.3,11.3),'k-.');
plt.xlabel('assay1 pchembl')
plt.ylabel('assay2 pchembl')
plt.subplot(2,2,3)
delts = np.abs(xp-yp)
delta_accum['only type'] = delts
plt.hist(delts,bins=20);
plt.xlabel('delta pchembl');
plt.tight_layout()
r,p = stats.spearmanr(xp,yp)
r2 = r2_score(xp,yp)
print(f'R2={r2:.2f}, Spearman R={r:.2f}')
npts = len(delts)
frac1 = sum(delts>0.3)/npts
frac2 = sum(delts>1)/npts
print(f'{npts} points. Fraction > 0.3: {frac1:.2f}, fraction > 1.0: {frac2:.2f}')
bins = [6,7,8,9]
print(f'Fraction with different classifications:')
for b in bins:
missed = sum((xp - b)*(yp-b) <0)/ npts
print(f'\t bin={b}: {missed:.2f}')
R2=0.55, Spearman R=0.77 28098 points. Fraction > 0.3: 0.51, fraction > 1.0: 0.20 Fraction with different classifications: bin=6: 0.11 bin=7: 0.17 bin=8: 0.14 bin=9: 0.04
Now we have more data, and even more deviation between the pairs.
Finally I'll even allow different assay_types
to be compared. This is nuts, but I've seen people do it.
d = %sql \
select ovl3.*,a1.assay_organism a1_s,a2.assay_organism a2_s from goldilocks_ovl3 ovl3 \
join assays a1 on (assay1_chembl_id=a1.chembl_id) join assays a2 on (assay2_chembl_id=a2.chembl_id) \
order by ovl desc;
pts = []
aids = []
for row in d:
cid1 = row[1]
cid2 = row[2]
aid1 = row[6]
aid2 = row[7]
ad = %sql \
select a1.molregno,a1.pchembl_value a1_pchembl,a2.pchembl_value a2_pchembl from \
(select * from activities where pchembl_value is not null and assay_id=:aid1 \
and standard_units = 'nM' \
and data_validity_comment is null \
and standard_relation = '=' \
) a1 \
join (select * from activities where pchembl_value is not null and assay_id=:aid2 \
and standard_units = 'nM' \
and data_validity_comment is null \
and standard_relation = '=' \
) a2 \
using (molregno) \
where a1.standard_type = a2.standard_type;
for row in ad:
pts.append(list(row))
aids.append((cid1,cid2))
* postgresql://<some details>/chembl_32 1390 rows affected. * postgresql://<some details>/chembl_32 88 rows affected. * postgresql://<some details>/chembl_32 88 rows affected. * postgresql://<some details>/chembl_32 209 rows affected. * postgresql://<some details>/chembl_32 85 rows affected. * postgresql://<some details>/chembl_32 85 rows affected. * postgresql://<some details>/chembl_32 90 rows affected. * postgresql://<some details>/chembl_32 77 rows affected. * postgresql://<some details>/chembl_32 76 rows affected. * postgresql://<some details>/chembl_32 73 rows affected. * postgresql://<some details>/chembl_32 71 rows affected. * postgresql://<some details>/chembl_32 67 rows affected. * postgresql://<some details>/chembl_32 65 rows affected. * postgresql://<some details>/chembl_32 0 rows affected. * postgresql://<some details>/chembl_32 63 rows affected. * postgresql://<some details>/chembl_32 62 rows affected. * postgresql://<some details>/chembl_32 62 rows affected. * 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affected. * postgresql://<some details>/chembl_32 21 rows affected. * postgresql://<some details>/chembl_32 17 rows affected. * postgresql://<some details>/chembl_32 30 rows affected. * postgresql://<some details>/chembl_32 0 rows affected. * postgresql://<some details>/chembl_32 17 rows affected. * postgresql://<some details>/chembl_32 0 rows affected. * postgresql://<some details>/chembl_32 20 rows affected. * postgresql://<some details>/chembl_32 0 rows affected. * postgresql://<some details>/chembl_32 17 rows affected. * postgresql://<some details>/chembl_32 17 rows affected. * postgresql://<some details>/chembl_32 17 rows affected. * postgresql://<some details>/chembl_32 17 rows affected. * postgresql://<some details>/chembl_32 17 rows affected. * postgresql://<some details>/chembl_32 17 rows affected. * postgresql://<some details>/chembl_32 17 rows affected. * postgresql://<some details>/chembl_32 17 rows affected. * postgresql://<some details>/chembl_32 17 rows affected. * 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affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 1 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some 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titl = 'ignore assay_type too'
plt.figure(figsize=(12,12))
xp = np.array([x[1] for x in pts])
yp = np.array([x[2] for x in pts])
plt.subplot(2,2,1)
plt.scatter(xp,yp,alpha=0.1,edgecolors='none');
plt.plot((4,11),(4,11),'k-');
plt.plot((4,11),(3,10),'k--');
plt.plot((4,11),(5,12),'k--');
plt.plot((4,11),(3.7,10.7),'k-.');
plt.plot((4,11),(4.3,11.3),'k-.');
plt.xlabel('assay1 pchembl')
plt.ylabel('assay2 pchembl')
plt.title(titl)
plt.subplot(2,2,2)
plt.hexbin(xp,yp,cmap='Blues',bins='log');
plt.plot((4,11),(4,11),'k-');
plt.plot((4,11),(3,10),'k--');
plt.plot((4,11),(5,12),'k--');
plt.plot((4,11),(3.7,10.7),'k-.');
plt.plot((4,11),(4.3,11.3),'k-.');
plt.xlabel('assay1 pchembl')
plt.ylabel('assay2 pchembl')
plt.subplot(2,2,3)
delts = np.abs(xp-yp)
delta_accum['ignore all'] = delts
plt.hist(delts,bins=20);
plt.xlabel('delta pchembl');
plt.tight_layout()
r,p = stats.spearmanr(xp,yp)
r2 = r2_score(xp,yp)
print(f'R2={r2:.2f}, Spearman R={r:.2f}')
npts = len(delts)
frac1 = sum(delts>0.3)/npts
frac2 = sum(delts>1)/npts
print(f'{npts} points. Fraction > 0.3: {frac1:.2f}, fraction > 1.0: {frac2:.2f}')
bins = [6,7,8,9]
print(f'Fraction with different classifications:')
for b in bins:
missed = sum((xp - b)*(yp-b) <0)/ npts
print(f'\t bin={b}: {missed:.2f}')
R2=0.48, Spearman R=0.74 33124 points. Fraction > 0.3: 0.54, fraction > 1.0: 0.21 Fraction with different classifications: bin=6: 0.12 bin=7: 0.19 bin=8: 0.15 bin=9: 0.05
As expected, things continue to devolve.
Finally I wanted to see what happens if I don't restrict this to situations where the target corresponds to a single protein... the rest of the analysis is what we saw above.
The results actually end up not being hugely different. There's probably some statistics reason for this.
connection_string = f"postgresql://<some details>/chembl_32"
%sql $connection_string \
drop table if exists IC50_assays
%sql \
select assay_id,assays.chembl_id assay_chembl_id,description,tid,targets.chembl_id target_chembl_id,\
count(distinct(molregno)) cnt,pref_name into temporary table IC50_assays \
from activities \
join docs using (doc_id) \
join assays using(assay_id) \
join target_dictionary as targets using (tid) \
where pchembl_value is not null \
and (standard_type='IC50' or standard_type='AC50' or \
standard_type='pIC50' or standard_type='XC50' or standard_type='EC50') \
and docs.year is not null \
and standard_units = 'nM' \
and standard_relation = '=' \
and data_validity_comment is null \
and target_type != 'UNCHECKED' and target_type != 'UNKNOWN' and target_type != 'NO TARGET' \
group by (assay_id,assays.chembl_id,description,tid,targets.chembl_id,pref_name) order by cnt desc;
Done. * postgresql://<some details>/chembl_32 187922 rows affected.
[]
%sql \
drop table if exists goldilocks
%sql \
select assay_id,tid,molregno,pchembl_value into temporary table goldilocks from activities \
join IC50_assays using (assay_id) \
where pchembl_value is not null and cnt>=20 and cnt<=100;
* postgresql://<some details>/chembl_32 Done. * postgresql://<some details>/chembl_32 748687 rows affected.
[]
%sql \
drop table if exists goldilocks_ovl
%sql \
select c1.tid,c1.assay_id aid1,c2.assay_id aid2,count(distinct c1.molregno) ovl into temporary table goldilocks_ovl \
from goldilocks c1 cross join goldilocks c2 \
join assays a1 on (c1.assay_id=a1.assay_id) \
join assays a2 on (c2.assay_id=a2.assay_id) \
where c1.assay_id>c2.assay_id and c1.tid=c2.tid and c1.molregno=c2.molregno \
group by (c1.tid,c1.assay_id,c2.assay_id) order by ovl desc;
* postgresql://<some details>/chembl_32 Done. * postgresql://<some details>/chembl_32 134857 rows affected.
[]
%sql \
drop table if exists goldilocks_ovl2
%sql \
select ovl.*,count(distinct a1.molregno) a1cnt,count(distinct a2.molregno) a2cnt into temporary table goldilocks_ovl2 \
from goldilocks_ovl ovl join activities a1 on (aid1=a1.assay_id) join activities a2 on (aid2=a2.assay_id) \
where ovl>5 group by (ovl.tid,ovl.aid1,ovl.aid2,ovl.ovl);
* postgresql://<some details>/chembl_32 Done. * postgresql://<some details>/chembl_32 4008 rows affected.
[]
%sql \
drop table if exists goldilocks_ovl3
%sql \
select lu3.chembl_id target_chembl_id,lu1.chembl_id assay1_chembl_id,lu2.chembl_id assay2_chembl_id,ovl,a1cnt,a2cnt,aid1,aid2 into temporary table goldilocks_ovl3 from goldilocks_ovl2 \
join chembl_id_lookup lu1 on (aid1=lu1.entity_id and lu1.entity_type='ASSAY') \
join chembl_id_lookup lu2 on (aid2=lu2.entity_id and lu2.entity_type='ASSAY') \
join chembl_id_lookup lu3 on (tid=lu3.entity_id and lu3.entity_type='TARGET');
* postgresql://<some details>/chembl_32 Done. * postgresql://<some details>/chembl_32 4008 rows affected.
[]
d = %sql \
select ovl3.*,a1.assay_organism a1_s,a2.assay_organism a2_s from goldilocks_ovl3 ovl3 \
join assays a1 on (assay1_chembl_id=a1.chembl_id) join assays a2 on (assay2_chembl_id=a2.chembl_id) \
where a1.assay_type = a2.assay_type \
and a1.assay_organism is not distinct from a2.assay_organism \
and a1.assay_category is not distinct from a2.assay_category \
and a1.assay_tax_id is not distinct from a2.assay_tax_id \
and a1.assay_strain is not distinct from a2.assay_strain \
and a1.assay_tissue is not distinct from a2.assay_tissue \
and a1.assay_cell_type is not distinct from a2.assay_cell_type \
and a1.assay_subcellular_fraction is not distinct from a2.assay_subcellular_fraction \
and a1.bao_format is not distinct from a2.bao_format \
order by ovl desc;
pts = []
for row in d:
aid1 = row[6]
aid2 = row[7]
ad = %sql \
select a1.molregno,a1.pchembl_value a1_pchembl,a2.pchembl_value a2_pchembl from \
(select * from activities where pchembl_value is not null and assay_id=:aid1 \
and standard_units = 'nM' \
and data_validity_comment is null \
and standard_relation = '=' \
) a1 \
join (select * from activities where pchembl_value is not null and assay_id=:aid2 \
and standard_units = 'nM' \
and data_validity_comment is null \
and standard_relation = '=' \
) a2 \
using (molregno) \
where a1.standard_type = a2.standard_type;
for row in ad:
pts.append(list(row))
* postgresql://<some details>/chembl_32 1531 rows affected. * postgresql://<some details>/chembl_32 94 rows affected. * postgresql://<some details>/chembl_32 93 rows affected. * postgresql://<some details>/chembl_32 93 rows affected. * postgresql://<some details>/chembl_32 93 rows affected. * postgresql://<some details>/chembl_32 92 rows affected. * postgresql://<some details>/chembl_32 88 rows affected. * postgresql://<some details>/chembl_32 77 rows affected. * postgresql://<some details>/chembl_32 73 rows affected. * postgresql://<some details>/chembl_32 71 rows affected. * postgresql://<some details>/chembl_32 69 rows affected. * postgresql://<some details>/chembl_32 63 rows affected. * postgresql://<some details>/chembl_32 63 rows affected. * postgresql://<some details>/chembl_32 62 rows affected. * postgresql://<some details>/chembl_32 62 rows affected. * postgresql://<some details>/chembl_32 62 rows affected. * postgresql://<some details>/chembl_32 62 rows affected. * 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titl = 'no mismatches'
plt.figure(figsize=(12,12))
xp = np.array([x[1] for x in pts])
yp = np.array([x[2] for x in pts])
plt.subplot(2,2,1)
plt.scatter(xp,yp,alpha=0.1,edgecolors='none');
plt.plot((4,11),(4,11),'k-');
plt.plot((4,11),(3,10),'k--');
plt.plot((4,11),(5,12),'k--');
plt.plot((4,11),(3.7,10.7),'k-.');
plt.plot((4,11),(4.3,11.3),'k-.');
plt.xlabel('assay1 pchembl')
plt.ylabel('assay2 pchembl')
plt.title(titl)
plt.subplot(2,2,2)
plt.hexbin(xp,yp,cmap='Blues',bins='log');
plt.plot((4,11),(4,11),'k-');
plt.plot((4,11),(3,10),'k--');
plt.plot((4,11),(5,12),'k--');
plt.plot((4,11),(3.7,10.7),'k-.');
plt.plot((4,11),(4.3,11.3),'k-.');
plt.xlabel('assay1 pchembl')
plt.ylabel('assay2 pchembl')
plt.subplot(2,2,3)
delts = np.abs(xp-yp)
delta_accum['permissive all_match'] = delts
plt.hist(delts,bins=20);
plt.xlabel('delta pchembl');
plt.tight_layout()
r,p = stats.spearmanr(xp,yp)
r2 = r2_score(xp,yp)
print(f'R2={r2:.2f}, Spearman R={r:.2f}')
npts = len(delts)
frac1 = sum(delts>0.3)/npts
frac2 = sum(delts>1)/npts
print(f'{npts} points. Fraction > 0.3: {frac1:.2f}, fraction > 1.0: {frac2:.2f}')
bins = [6,7,8,9]
print(f'Fraction with different classifications:')
for b in bins:
missed = sum((xp - b)*(yp-b) <0)/ npts
print(f'\t bin={b}: {missed:.2f}')
R2=0.53, Spearman R=0.79 40326 points. Fraction > 0.3: 0.54, fraction > 1.0: 0.20 Fraction with different classifications: bin=6: 0.13 bin=7: 0.16 bin=8: 0.13 bin=9: 0.04
d = %sql \
select ovl3.*,a1.assay_organism a1_s,a2.assay_organism a2_s from goldilocks_ovl3 ovl3 \
join assays a1 on (assay1_chembl_id=a1.chembl_id) join assays a2 on (assay2_chembl_id=a2.chembl_id) \
where a1.assay_type = a2.assay_type \
order by ovl desc;
pts = []
aids = []
for row in d:
cid1 = row[1]
cid2 = row[2]
aid1 = row[6]
aid2 = row[7]
ad = %sql \
select a1.molregno,a1.pchembl_value a1_pchembl,a2.pchembl_value a2_pchembl from \
(select * from activities where pchembl_value is not null and assay_id=:aid1 \
and standard_units = 'nM' \
and data_validity_comment is null \
and standard_relation = '=' \
) a1 \
join (select * from activities where pchembl_value is not null and assay_id=:aid2 \
and standard_units = 'nM' \
and data_validity_comment is null \
and standard_relation = '=' \
) a2 \
using (molregno) \
where a1.standard_type = a2.standard_type;
for row in ad:
pts.append(list(row))
aids.append((cid1,cid2))
* postgresql://<some details>/chembl_32 3634 rows affected. * postgresql://<some details>/chembl_32 99 rows affected. * postgresql://<some details>/chembl_32 99 rows affected. * postgresql://<some details>/chembl_32 99 rows affected. * postgresql://<some details>/chembl_32 94 rows affected. * postgresql://<some details>/chembl_32 93 rows affected. * postgresql://<some details>/chembl_32 93 rows affected. * postgresql://<some details>/chembl_32 93 rows affected. * postgresql://<some details>/chembl_32 92 rows affected. * postgresql://<some details>/chembl_32 89 rows affected. * postgresql://<some details>/chembl_32 88 rows affected. * postgresql://<some details>/chembl_32 88 rows affected. * postgresql://<some details>/chembl_32 88 rows affected. * postgresql://<some details>/chembl_32 88 rows affected. * postgresql://<some details>/chembl_32 209 rows affected. * postgresql://<some details>/chembl_32 86 rows affected. * postgresql://<some details>/chembl_32 85 rows affected. * 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affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected.
titl = 'any assay field mismatch except assay type'
plt.figure(figsize=(12,12))
xp = np.array([x[1] for x in pts])
yp = np.array([x[2] for x in pts])
plt.subplot(2,2,1)
plt.scatter(xp,yp,alpha=0.1,edgecolors='none');
plt.plot((4,11),(4,11),'k-');
plt.plot((4,11),(3,10),'k--');
plt.plot((4,11),(5,12),'k--');
plt.plot((4,11),(3.7,10.7),'k-.');
plt.plot((4,11),(4.3,11.3),'k-.');
plt.xlabel('assay1 pchembl')
plt.ylabel('assay2 pchembl')
plt.title(titl)
plt.subplot(2,2,2)
plt.hexbin(xp,yp,cmap='Blues',bins='log');
plt.plot((4,11),(4,11),'k-');
plt.plot((4,11),(3,10),'k--');
plt.plot((4,11),(5,12),'k--');
plt.plot((4,11),(3.7,10.7),'k-.');
plt.plot((4,11),(4.3,11.3),'k-.');
plt.xlabel('assay1 pchembl')
plt.ylabel('assay2 pchembl')
plt.subplot(2,2,3)
delts = np.abs(xp-yp)
delta_accum['permissive only type'] = delts
plt.hist(delts,bins=20);
plt.xlabel('delta pchembl');
plt.tight_layout()
r,p = stats.spearmanr(xp,yp)
r2 = r2_score(xp,yp)
print(f'R2={r2:.2f}, Spearman R={r:.2f}')
npts = len(delts)
frac1 = sum(delts>0.3)/npts
frac2 = sum(delts>1)/npts
print(f'{npts} points. Fraction > 0.3: {frac1:.2f}, fraction > 1.0: {frac2:.2f}')
bins = [6,7,8,9]
print(f'Fraction with different classifications:')
for b in bins:
missed = sum((xp - b)*(yp-b) <0)/ npts
print(f'\t bin={b}: {missed:.2f}')
R2=0.55, Spearman R=0.80 95414 points. Fraction > 0.3: 0.54, fraction > 1.0: 0.20 Fraction with different classifications: bin=6: 0.12 bin=7: 0.16 bin=8: 0.14 bin=9: 0.05
d = %sql \
select ovl3.*,a1.assay_organism a1_s,a2.assay_organism a2_s from goldilocks_ovl3 ovl3 \
join assays a1 on (assay1_chembl_id=a1.chembl_id) join assays a2 on (assay2_chembl_id=a2.chembl_id) \
order by ovl desc;
pts = []
aids = []
for row in d:
cid1 = row[1]
cid2 = row[2]
aid1 = row[6]
aid2 = row[7]
ad = %sql \
select a1.molregno,a1.pchembl_value a1_pchembl,a2.pchembl_value a2_pchembl from \
(select * from activities where pchembl_value is not null and assay_id=:aid1 \
and standard_units = 'nM' \
and data_validity_comment is null \
and standard_relation = '=' \
) a1 \
join (select * from activities where pchembl_value is not null and assay_id=:aid2 \
and standard_units = 'nM' \
and data_validity_comment is null \
and standard_relation = '=' \
) a2 \
using (molregno) \
where a1.standard_type = a2.standard_type;
for row in ad:
pts.append(list(row))
aids.append((cid1,cid2))
* postgresql://<some details>/chembl_32 4008 rows affected. * postgresql://<some details>/chembl_32 99 rows affected. * postgresql://<some details>/chembl_32 99 rows affected. * postgresql://<some details>/chembl_32 99 rows affected. * postgresql://<some details>/chembl_32 94 rows affected. * postgresql://<some details>/chembl_32 93 rows affected. * postgresql://<some details>/chembl_32 93 rows affected. * postgresql://<some details>/chembl_32 93 rows affected. * postgresql://<some details>/chembl_32 92 rows affected. * postgresql://<some details>/chembl_32 89 rows affected. * postgresql://<some details>/chembl_32 88 rows affected. * postgresql://<some details>/chembl_32 88 rows affected. * postgresql://<some details>/chembl_32 88 rows affected. * postgresql://<some details>/chembl_32 88 rows affected. * postgresql://<some details>/chembl_32 209 rows affected. * postgresql://<some details>/chembl_32 86 rows affected. * postgresql://<some details>/chembl_32 85 rows affected. * 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affected. * postgresql://<some details>/chembl_32 8 rows affected. * postgresql://<some details>/chembl_32 8 rows affected. * postgresql://<some details>/chembl_32 8 rows affected. * postgresql://<some details>/chembl_32 10 rows affected. * postgresql://<some details>/chembl_32 8 rows affected. * postgresql://<some details>/chembl_32 0 rows affected. * postgresql://<some details>/chembl_32 8 rows affected. * postgresql://<some details>/chembl_32 8 rows affected. * postgresql://<some details>/chembl_32 8 rows affected. * postgresql://<some details>/chembl_32 8 rows affected. * postgresql://<some details>/chembl_32 10 rows affected. * postgresql://<some details>/chembl_32 8 rows affected. * postgresql://<some details>/chembl_32 8 rows affected. * postgresql://<some details>/chembl_32 8 rows affected. * postgresql://<some details>/chembl_32 8 rows affected. * postgresql://<some details>/chembl_32 8 rows affected. * postgresql://<some details>/chembl_32 8 rows affected. * postgresql://<some details>/chembl_32 0 rows affected. * postgresql://<some details>/chembl_32 8 rows affected. * postgresql://<some details>/chembl_32 8 rows affected. * postgresql://<some details>/chembl_32 8 rows affected. * postgresql://<some details>/chembl_32 8 rows affected. * postgresql://<some details>/chembl_32 8 rows affected. * postgresql://<some details>/chembl_32 0 rows affected. * postgresql://<some details>/chembl_32 8 rows affected. * postgresql://<some details>/chembl_32 16 rows affected. * postgresql://<some details>/chembl_32 8 rows affected. * postgresql://<some details>/chembl_32 8 rows affected. * postgresql://<some details>/chembl_32 8 rows affected. * postgresql://<some details>/chembl_32 8 rows affected. * postgresql://<some details>/chembl_32 7 rows affected. * postgresql://<some details>/chembl_32 7 rows affected. * postgresql://<some details>/chembl_32 7 rows affected. * postgresql://<some details>/chembl_32 7 rows affected. * postgresql://<some 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affected. * postgresql://<some details>/chembl_32 7 rows affected. * postgresql://<some details>/chembl_32 7 rows affected. * postgresql://<some details>/chembl_32 14 rows affected. * postgresql://<some details>/chembl_32 7 rows affected. * postgresql://<some details>/chembl_32 7 rows affected. * postgresql://<some details>/chembl_32 7 rows affected. * postgresql://<some details>/chembl_32 7 rows affected. * postgresql://<some details>/chembl_32 7 rows affected. * postgresql://<some details>/chembl_32 7 rows affected. * postgresql://<some details>/chembl_32 7 rows affected. * postgresql://<some details>/chembl_32 7 rows affected. * postgresql://<some details>/chembl_32 9 rows affected. * postgresql://<some details>/chembl_32 7 rows affected. * postgresql://<some details>/chembl_32 7 rows affected. * postgresql://<some details>/chembl_32 7 rows affected. * postgresql://<some details>/chembl_32 7 rows affected. * postgresql://<some details>/chembl_32 7 rows affected. * postgresql://<some 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affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 11 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some 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affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 12 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 12 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected. * postgresql://<some details>/chembl_32 6 rows affected.
titl = 'ignore assay_type too'
plt.figure(figsize=(12,12))
xp = np.array([x[1] for x in pts])
yp = np.array([x[2] for x in pts])
plt.subplot(2,2,1)
plt.scatter(xp,yp,alpha=0.1,edgecolors='none');
plt.plot((4,11),(4,11),'k-');
plt.plot((4,11),(3,10),'k--');
plt.plot((4,11),(5,12),'k--');
plt.plot((4,11),(3.7,10.7),'k-.');
plt.plot((4,11),(4.3,11.3),'k-.');
plt.xlabel('assay1 pchembl')
plt.ylabel('assay2 pchembl')
plt.title(titl)
plt.subplot(2,2,2)
plt.hexbin(xp,yp,cmap='Blues',bins='log');
plt.plot((4,11),(4,11),'k-');
plt.plot((4,11),(3,10),'k--');
plt.plot((4,11),(5,12),'k--');
plt.plot((4,11),(3.7,10.7),'k-.');
plt.plot((4,11),(4.3,11.3),'k-.');
plt.xlabel('assay1 pchembl')
plt.ylabel('assay2 pchembl')
plt.subplot(2,2,3)
delts = np.abs(xp-yp)
delta_accum['permissive ignore all'] = delts
plt.hist(delts,bins=20);
plt.xlabel('delta pchembl');
plt.tight_layout()
r,p = stats.spearmanr(xp,yp)
r2 = r2_score(xp,yp)
print(f'R2={r2:.2f}, Spearman R={r:.2f}')
npts = len(delts)
frac1 = sum(delts>0.3)/npts
frac2 = sum(delts>1)/npts
print(f'{npts} points. Fraction > 0.3: {frac1:.2f}, fraction > 1.0: {frac2:.2f}')
bins = [6,7,8,9]
print(f'Fraction with different classifications:')
for b in bins:
missed = sum((xp - b)*(yp-b) <0)/ npts
print(f'\t bin={b}: {missed:.2f}')
R2=0.53, Spearman R=0.79 102986 points. Fraction > 0.3: 0.55, fraction > 1.0: 0.21 Fraction with different classifications: bin=6: 0.12 bin=7: 0.17 bin=8: 0.14 bin=9: 0.05
Check to see if we can learn anything interesting by putting the histograms of delta values together.
plt.figure(figsize=(10,6))
plt.hist(delta_accum.values(),bins=20,density=True,label=list(delta_accum.keys()),log=False);
plt.xlabel('|$\Delta$ pChEMBL|')
plt.legend();
Plot that on a log scale too so that we can see more info about the
plt.figure(figsize=(10,6))
plt.hist(delta_accum.values(),bins=20,density=True,label=list(delta_accum.keys()),log=True);
plt.xlabel('|$\Delta$ pChEMBL|')
plt.legend();
No super strong conclusion jumps out at me from those.