TLDR:bioisostere

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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 time for now).
  • 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>
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