TLDR:bioisostere

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