TLDR:bioisostere: Difference between revisions
Jump to navigation
Jump to search
(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...") |
(No difference)
|
Revision as of 04:45, 8 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 (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>