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
Python 1
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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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- 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 :)
NBDsoftware/deep_cartograph’s past year of commit activity - IndustryBenchmarks2024 Public Forked from OpenFreeEnergy/IndustryBenchmarks2024
Repository for the 2024 OpenFE industry benchmark efforts
NBDsoftware/IndustryBenchmarks2024’s past year of commit activity - biobb_workflows Public
NBDsoftware/biobb_workflows’s past year of commit activity - biobb_analysis Public Forked from bioexcel/biobb_analysis
Biobb_analysis is the Biobb module collection to perform analysis of molecular dynamics simulations.
NBDsoftware/biobb_analysis’s past year of commit activity - md_utils Public
Scripts to analyze RAVE-related results and produce bias potential for subsequent rounds
NBDsoftware/md_utils’s past year of commit activity - mlcolvar Public Forked from luigibonati/mlcolvar
A unified framework for machine learning collective variables for enhanced sampling simulations
NBDsoftware/mlcolvar’s past year of commit activity
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