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View Code? Open in Web Editor NEWA Domain Specific Language for Deep Molecular Interaction Analysis
Home Page: https://deemian-dsl.readthedocs.io/en/latest/index.html
License: Other
A Domain Specific Language for Deep Molecular Interaction Analysis
Home Page: https://deemian-dsl.readthedocs.io/en/latest/index.html
License: Other
Interaction Pseudo-Atoms (IPA) (Desaphy et al, 2013) seems to be coveted by many medicinal chemist, it will be even better if Deemian also capable of aligning several macromolecule so that the IPA can be used to identifiy pharmacophore points or hotspots.
In the future there will be (at least) 3 kind of output:
The metadata should also include the output type for each of its parquet file manifest data.
Flake8 by default only allow 80 as max line length, which is inconsistent with Black setting (119).
Create .flake8 setup file and set max line length to 119 to make it consistent with Black.
Part of version 0.1 #1
Using getaligntransform method of RDKit, it is possible to align macromolecule based on selection. The basic idea is to create selection on several PDB molecule, then use the reference selection as the target for alignment.
The basic syntax is generally like this (subject to change):
molecule 5nzn.pdb [
select protein_A_ref = chain A and protein
select active_site_ref_1 = chain A and resid 116 to 120
select active_site_ref_2 = chain A and resid 150 to 155
select active_site_ref_3 = chain A and resid 225 to 250
select active_site_ref_4 = chain A and resid 291 to 295
select active_site_ref_5 = chain A and resid 366 to 370
combine_selection active_site_ref = active_site_ref_1, active_site_ref_2, active_site_ref_3, active_site_ref_4, active_site_ref_5
select oseltamivir = chain A and resname G39
assign bond oseltamivir template CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
]
molecule 1f8b.pdb [
select protein_A_dan = chain A and protein
select active_site_1 = chain A and resid 116 to 120
select active_site_2 = chain A and resid 150 to 155
select active_site_3 = chain A and resid 225 to 250
select active_site_4 = chain A and resid 291 to 295
select active_site_5 = chain A and resid 366 to 370
combine_selection active_site = active_site_1, active_site_2, active_site_3, active_site_4, active_site_5
select daneuraminic = chain A and resname DAN
align active_site to active_site_ref
]
measure ipa_combined [
ipa subject_1, center, subject_2
ionizable positive true
ionizable negative true
between oseltamivir and protein_A
conformation 1
]
What happen in the script above is to create a series of selection based on area around active site. The C-alpha coordinates for both active site is then extracted and transformation matrix is retrieved using getaligntransform
method of RDKit. After that this transformation matrix is used to transform the whole structure of 1f8b
model. This approach is better because it allows a more selective transformation rather than aligning the whole structure, as this selective transformation allows more aligned IPA generation.
Read PDB file and use its data to create Pandas DataFrame. Which can be very useful for creating selections and identifying interactions (using KDTree).
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