diff --git a/README.md b/README.md index a0f8b24..6e295c6 100644 --- a/README.md +++ b/README.md @@ -8,6 +8,8 @@ ## Abstract +Our approach uses fragment screening techniques to identify the best fragments that are then concatenated into lead-like compounds. This allows us to significantly reduce the computational resources while performing a more comprehensive screen due to the smaller conformational space of fragments as compared to whole compounds + ## Prerequisites [RDKit](https://www.rdkit.org) ``` @@ -33,6 +35,11 @@ tar xf molfile2params.tar.gz -C ## Navigating the Repository +- `Example` contains example input file to present how works each step of the approach +- `Utils` service script to support IO, search and structural manipulation with molecular structures +- `Alignment.py`, `Conformers.py`, `Merging.py`, `Params.py`, `Reactor.py`, `Screening.py` are separate steps of protocol +- `FragmentsMerging.py` and `FragmentsScreening.py` - multistep-protocols for fragments prioritization and merging to lead-like compounds + ## Input files for fragments screening ## Input files for fragments merging