TLDR:bioisostere: Difference between revisions

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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