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authorChristoph Helma <helma@in-silico.ch>2021-06-25 13:30:16 +0200
committerChristoph Helma <helma@in-silico.ch>2021-06-25 13:30:16 +0200
commit1f956a4963f62c90475ac8e1f713b989b5a99b36 (patch)
tree949d242c0d0085cfa6febb138a25dbf192646638
parent7a6d28d9ad32198af1feb848352731ab2fd7e2f1 (diff)
links fixed
-rw-r--r--mutagenicity.md36
-rw-r--r--mutagenicity.pdfbin3301047 -> 3301198 bytes
-rw-r--r--mutagenicity/mutagenicity-mp2d.csv.gz (renamed from mutagenicity/mp2d/mutagenicity-fingerprints.csv.gz)bin719542 -> 719542 bytes
-rw-r--r--pyrrolizidine-alkaloids/pa-mp2d.csv603
-rwxr-xr-xscripts/pa-fingerprints.rb33
5 files changed, 635 insertions, 37 deletions
diff --git a/mutagenicity.md b/mutagenicity.md
index 1014cc1..eb0ce3c 100644
--- a/mutagenicity.md
+++ b/mutagenicity.md
@@ -107,13 +107,11 @@ tertiary base PAs and PA N-oxides.
In mammals, PAs are mainly metabolized in the liver. There are three principal metabolic pathways for 1,2-unsaturated PAs (@Chen2010): 
-Detoxification by 
+- Detoxification by hydrolysis of the ester bond on positions C7 and C9 by non-specific esterases to release necine base and necic acid. 
-- hydrolysis of the ester bond on positions C7 and C9 by non-specific esterases to release necine base and necic acid 
+- N-oxidation of the necine base to form a PA N-oxides, which can be either conjugated by phase II enzymes and then excreted or converted back into the corresponding parent PA (@Wang2005). This detoxification pathway is not possible for otonecine-type PAs, as they are N-methylated (see @fig:pa-schema).
-- N-oxidation of the necine base to form a PA N-oxides, which can be either conjugated by phase II enzymes and then excreted or converted back into the corresponding parent PA (following ref) This detoxification pathway is not possible for otonecine-type PAs, as they are N-methylated (see @fig:pa-schema, @Wang2005)
-
-- Metabolic activation or toxification by oxidation (for retronecine-type PAs) or oxidative N-demethylation (for otonecine-type Pas) by cytochromes P450 isoforms CYP2B and 3A (@Lin1998, @Ruan2014)
+- Metabolic activation or toxification by oxidation (for retronecine-type PAs) or oxidative N-demethylation (for otonecine-type Pas) by cytochromes P450 isoforms CYP2B and 3A (@Lin1998, @Ruan2014).
The latter reactions result in the formation of dehydropyrrolizidine (DHP) that is highly reactive and causes damage by building adducts with protein, lipids and DNA (@Chen2010). On the other hand, open diesters and macrocyclic PAs have a reduced detoxification due to steric hinderance of the respective esterases (@Ruan2014)
@@ -229,13 +227,13 @@ instances. They can be obtained from the following locations:
*Training data:*
- - sparse representation (<https://git.in-silico.ch/mutagenicity-paper/tree/mutagenicity/mp2d/fingerprints.mp2d>)
- - descriptor matrix (<https://git.in-silico.ch/mutagenicity-paper/tree/mutagenicity/mp2d/mutagenicity-fingerprints.csv.gz>)
+ - sparse representation (<https://git.in-silico.ch/mutagenicity-paper/tree/mutagenicity/mutagenicity-mp2d>)
+ - descriptor matrix (<https://git.in-silico.ch/mutagenicity-paper/tree/mutagenicity/mutagenicity-mp2d.csv.gz>)
*Pyrrolizidine alkaloids:*
- - sparse representation (<https://git.in-silico.ch/mutagenicity-paper/tree/pyrrolizidine-alkaloids/mp2d/fingerprints.mp2d>)
- - descriptor matrix (<https://git.in-silico.ch/mutagenicity-paper/tree/pyrrolizidine-alkaloids/mp2d/pa-fingerprints.csv.gz>)
+ - sparse representation (<https://git.in-silico.ch/mutagenicity-paper/tree/pyrrolizidine-alkaloids/pa-mp2d>)
+ - descriptor matrix (<https://git.in-silico.ch/mutagenicity-paper/tree/pyrrolizidine-alkaloids/pa-mp2d.csv>)
#### Chemistry Development Kit (*CDK*) descriptors
@@ -250,11 +248,11 @@ all substances with contradictory experimental mutagenicity data were removed. T
contained {{cv.cdk.n_descriptors}} descriptors for {{cv.cdk.n_compounds}}
compounds.
-CDK training data can be obtained from <https://git.in-silico.ch/mutagenicity-paper/tree/mutagenicity/cdk/mutagenicity-mod-2.new.csv>.
+CDK training data can be obtained from <https://git.in-silico.ch/mutagenicity-paper/tree/mutagenicity/mutagenicity-cdk.csv>.
The same procedure was applied for the pyrrolizidine dataset yielding
{{pa.cdk.n_descriptors}} descriptors for {{pa.cdk.n_compounds}}
-compounds. CDK features for pyrrolizidine alkaloids are available at <https://git.in-silico.ch/mutagenicity-paper/tree/pyrrolizidine-alkaloids/cdk/PA-Padel-2D_m2.csv>.
+compounds. CDK features for pyrrolizidine alkaloids are available at <https://git.in-silico.ch/mutagenicity-paper/tree/pyrrolizidine-alkaloids/pa-cdk.csv>.
Algorithms
----------
@@ -442,14 +440,13 @@ Jupyter notebooks for these experiments can be found at the following locations
*Crossvalidation:*
- - MolPrint2D fingerprints: <https://git.in-silico.ch/mutagenicity-paper/tree/crossvalidations/mp2d/tensorflow>
- - CDK descriptors: <https://git.in-silico.ch/mutagenicity-paper/tree/crossvalidations/cdk/tensorflow>
+ - MolPrint2D fingerprints: <https://git.in-silico.ch/mutagenicity-paper/tree/crossvalidations/tensorflow/prediction-v5-norm.ipynb>
+ - CDK descriptors: <https://git.in-silico.ch/mutagenicity-paper/tree/crossvalidations/tensorflow/prediction-v5-ext.ipynb>
*Pyrrolizidine alkaloids:*
- - MolPrint2D fingerprints: <https://git.in-silico.ch/mutagenicity-paper/tree/pyrrolizidine-alkaloids/mp2d/tensorflow>
- - CDK descriptors: <https://git.in-silico.ch/mutagenicity-paper/tree/pyrrolizidine-alkaloids/cdk/tensorflow>
- - CDK desc
+ - MolPrint2D fingerprints: <https://git.in-silico.ch/mutagenicity-paper/tree/pyrrolizidine-alkaloids/tensorflow/prediction-v5-ext-ext-Padel-2D.ipynb>
+ - CDK descriptors: <https://git.in-silico.ch/mutagenicity-paper/tree/pyrrolizidine-alkaloids/tensorflow/prediction-v5-ext-Padel-2D.ipynb>
Results
=======
@@ -696,15 +693,12 @@ neighbor algorithms like `lazar` have the practical advantage that the
rationales for individual predictions can be presented in a straightforward
manner that is understandable without a background in statistics or machine
learning (a screenshot of the mutagenicity prediction for
-12,21-Dihydroxy-4-methyl-4,8-secosenecinonan-8,11,16-trione can be found at
-https://git.in-silico.ch/mutagenicity-paper/tree/figures/lazar-screenshot.png).
+12,21-Dihydroxy-4-methyl-4,8-secosenecinonan-8,11,16-trione is depicted in @fig:lazar).
This allows a critical examination of individual predictions and prevents blind
trust in models that are intransparent to users with a toxicological
background.
![`lazar` screenshot of 12,21-Dihydroxy-4-methyl-4,8-secosenecinonan-8,11,16-trione mutagenicity prediction](figures/lazar-screenshot.png){#fig:lazar}
-<!--
--->
Descriptors
-----------
@@ -762,7 +756,7 @@ In order to investigate, if any of the investigated models show systematic
errors in the vicinity of pyrrolizidine-alkaloids we have performed a
detailled t-SNE analysis of all models (see @fig:tsne-mp2d-rf and
@fig:tsne-cdk-lazar-all for two examples, all visualisations can be found at
-<https://git.in-silico.ch/mutagenicity-paper/figures>).
+<https://git.in-silico.ch/mutagenicity-paper/tree/figures>).
None of the models showed obvious deviations from their expected
behaviour, so the reason for the disagreement between some of the models
diff --git a/mutagenicity.pdf b/mutagenicity.pdf
index 9448fb9..32464af 100644
--- a/mutagenicity.pdf
+++ b/mutagenicity.pdf
Binary files differ
diff --git a/mutagenicity/mp2d/mutagenicity-fingerprints.csv.gz b/mutagenicity/mutagenicity-mp2d.csv.gz
index db1927e..db1927e 100644
--- a/mutagenicity/mp2d/mutagenicity-fingerprints.csv.gz
+++ b/mutagenicity/mutagenicity-mp2d.csv.gz
Binary files differ
diff --git a/pyrrolizidine-alkaloids/pa-mp2d.csv b/pyrrolizidine-alkaloids/pa-mp2d.csv
new file mode 100644
index 0000000..a594db5
--- /dev/null
+++ b/pyrrolizidine-alkaloids/pa-mp2d.csv
@@ -0,0 +1,603 @@
+Canonical 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diff --git a/scripts/pa-fingerprints.rb b/scripts/pa-fingerprints.rb
index 344ba86..852af5c 100755
--- a/scripts/pa-fingerprints.rb
+++ b/scripts/pa-fingerprints.rb
@@ -1,20 +1,21 @@
#!/usr/bin/env ruby
-require_relative "../../lazar/lib/lazar.rb"
-training_fingerprints = `sed -n '1p' data/mutagenicity-fingerprints.csv`.chomp.split(",")
-training_fingerprints.pop
-puts training_fingerprints.join(",")
-training_fingerprints.shift
-File.readlines(File.join("pyrrolizidine-alkaloids","lazar","pa-smiles.csv")).each_with_index do |line,i|
- if i > 0
- (id,smiles) = line.chomp.split(",")
- c = Compound.new(smiles)
- out = [c.smiles]
- fp = c.fingerprint
- training_fingerprints.each do |frag|
- fp.include?(frag) ? out << 1 : out << 0
- end
- puts out.join(",")
+mp2d = {}
+File.readlines(File.join("pyrrolizidine-alkaloids","pa-mp2d")).each do |line|
+ items = line.chomp.split(',')
+ smi = items.shift
+ mp2d[smi] = items
+end
+fps = []
+mp2d.each do |smi,fp|
+ fps += fp
+end
+fps = fps.sort.uniq
+puts (["Canonical SMILES"]+fps).join(",")
+mp2d.each do |smi,fp|
+ print smi
+ fps.each do |f|
+ fp.include?(f) ? print(",1") : print(",0")
end
+ puts
end
-