Skip to content

FrAG-PELE 1.0
Compare
Choose a tag to compare
@carlesperez94 carlesperez94 released this 30 May 13:27
· 313 commits to master since this release
v1.0
e5e402c
This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
GPG key ID: 4AEE18F83AFDEB23
Expired
Learn about vigilant mode.

Break out the champagne! FrAG-PELE is already here! The new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand conformational space.

Some notes:

  • This first version can be run with simple sh commands.
  • It can be imported as Python module (use our functions, it is free).
  • The results will be stored in a TSV file. Easy to read, easy to process!
  • Several installation options. We strongly recommend to use Conda, but if you feel brave enough try to clone the repository in your local machine and install all the dependencies. And don't worry, soon we will be available in pip.
  • If you want to know everything about FrAG-PELE, visit our documentation at https://carlesperez94.github.io/frag_pele/

We hope that you enjoy our software!

The developers Carles Perez Lopez & Dani Soler

Assets 2
Loading