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 edit summary |
||
| Line 3: | Line 3: | ||
== 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 Bioistere is in development | |||
Revision as of 04:47, 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.
- 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 Bioistere is in development