Nostrum Biodiscovery Software
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frag_pele
frag_pele PublicForked 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
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deep_cartograph
deep_cartograph PublicDeep Cartograph - A library to analyze biomolecular conformational ensembles and enhance sampling of MD simulations using data-driven collective variables. Free for academic use :)
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Repositories
- deep_cartograph Public
Deep Cartograph - A library to analyze biomolecular conformational ensembles and enhance sampling of MD simulations using data-driven collective variables. Free for academic use :)
- biobb_md_workflows Public
BioBB workflow to run MD simulations with GROMACS including protein preparation, ligand parameterization and trajectory post-processing. Free for academic use.
- biobb_analysis Public Forked from bioexcel/biobb_analysis
Biobb_analysis is the Biobb module collection to perform analysis of molecular dynamics simulations.
- biobb_vs_workflows Public
BioBB workflow to run cavity analysis with Fpocket and virtual screening with Autodock. Free for academic use.
- peleffy Public Forked from martimunicoy/peleffy
The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.
- mlcolvar Public Forked from luigibonati/mlcolvar
A unified framework for machine learning collective variables for enhanced sampling simulations
- RapidVAC_plugin Public
- horus_plugin_dev_tutorial Public
Understand how to work with Horus and how to develop your custom Plugins
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