TLDR:bioisostere: Difference between revisions
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(Created page with "== Purpose == To find analogs of your active compounds that you can use to explore SAR by catalogs around your hits. == Inputs == * a starting molecule in txt file (one at a...") |
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== Inputs == | == Inputs == | ||
* a starting molecule in txt file | * a starting molecule in txt file. | ||
* Set iteration for each transformations (conservative, medium, aggressive). For list of current transformations, check 'Project files' under 'Description'. | * Set iteration for each transformations (conservative, medium, aggressive). For list of current transformations, check 'Project files' under 'Description'. | ||
| Line 10: | Line 10: | ||
* Each file has 4 columns | * Each file has 4 columns | ||
<smiles> <transform_shortname> <mwt> <logp> | <smiles> <transform_shortname> <mwt> <logp> | ||
== Notes == | |||
An interactive web interface of Bioiostere is in development | |||
The output of this app can be used by the following other modules in TLDR | |||
* blaster, for docking. | |||
* build 3d, to build docking libraries | |||
* potentially covalent, depending on warhead | |||
* cluster, to cluster the results | |||
* dude, to generate decoys | |||
* libanalysis, to get a detailed analysis of properties and targets | |||
* report2d, to get a quick summary of physical and chemical properties | |||
Latest revision as of 05:27, 9 August 2022
Purpose
To find analogs of your active compounds that you can use to explore SAR by catalogs around your hits.
Inputs
- a starting molecule in txt file.
- Set iteration for each transformations (conservative, medium, aggressive). For list of current transformations, check 'Project files' under 'Description'.
Outputs
- The output files are under gen<iter_num>_<transformation>.ism.
- Each file has 4 columns
<smiles> <transform_shortname> <mwt> <logp>
Notes
An interactive web interface of Bioiostere is in development
The output of this app can be used by the following other modules in TLDR
- blaster, for docking.
- build 3d, to build docking libraries
- potentially covalent, depending on warhead
- cluster, to cluster the results
- dude, to generate decoys
- libanalysis, to get a detailed analysis of properties and targets
- report2d, to get a quick summary of physical and chemical properties