Pinned

1. nostrumbiodiscovery/pele_platform nostrumbiodiscovery/pele_platform Public

   Wrap up Platform to launch all PELE features. [AdaptivePELE, MSM, LigandGrowing, Glide Rescoring]

   Python 9 13

2. carlesperez94/frag_pele carlesperez94/frag_pele Public

   FragPELE, a 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

   Python 33 12

3. BSC-CNS-EAPM/AdaptivePELE BSC-CNS-EAPM/AdaptivePELE Public

   AdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations

   Python 14 13

4. nostrumbiodiscovery/modtox nostrumbiodiscovery/modtox Public

   In silico platform to analize MD trajectories using metrics, clustering and machine&deep learning techniques

   Jupyter Notebook 9 3

5. martimunicoy/peleffy martimunicoy/peleffy Public

   The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.

   Python 12 8

6. ArticleAlerts ArticleAlerts Public

   Get the newest articles on your favourite fields daily. Be tuned!

   Python 1