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1. modtox modtox Public

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

   Jupyter Notebook 9 3

2. analogs_finder analogs_finder Public

   Retrieve analogs given a query molecule (sdf) and a database (sdf)

   Python 3 2

3. AdaptivePELE AdaptivePELE Public

   Forked from BSC-CNS-EAPM/AdaptivePELE

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

   Python 2

4. msm_pele msm_pele Public

   Monte Carlo Protein Energy Landscape Exploration (PELE) coupled with Markov State Model (MSM) analysis with the aim to calculate absolute free energies

   Python 4 2

5. NBDsoftware/frag_pele NBDsoftware/frag_pele Public

   Forked from carlesperez94/frag_pele

   FrAG, 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 1

6. pele_platform pele_platform Public

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

   Python 9 13