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@NBDsoftware Nostrum Biodiscovery Software

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    21 repositories

    • mlcolvar

      Public
      A unified framework for machine learning collective variables for enhanced sampling simulations
      Python
      •
      MIT License
      •31•0•0•0•Updated Jun 19, 2025Jun 19, 2025

    • enterovirus

      Public
      Nextflow
      •2•0•0•0•Updated Jun 10, 2025Jun 10, 2025

    • biobb_gromacs

      Public
      Python
      •
      Apache License 2.0
      •1•0•0•0•Updated Jun 5, 2025Jun 5, 2025

    • IndustryBenchmarks2024

      Public
      Repository for the 2024 OpenFE industry benchmark efforts
      Python
      •
      MIT License
      •19•0•0•0•Updated May 26, 2025May 26, 2025

    • open_biobb_workflows

      Public
      Python
      •0•0•0•0•Updated May 19, 2025May 19, 2025

    • open_deep_cartograph

      Public
      Python
      •
      Other
      •0•0•0•0•Updated May 19, 2025May 19, 2025

    • biobb_analysis

      Public
      Biobb_analysis is the Biobb module collection to perform analysis of molecular dynamics simulations.
      Python
      •
      Apache License 2.0
      •3•0•0•0•Updated May 8, 2025May 8, 2025

    • cinnabar

      Public
      Package for consistent reporting of relative free energy results
      Python
      •
      MIT License
      •13•0•0•0•Updated Mar 31, 2025Mar 31, 2025

    • peleffy

      Public
      The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.
      Python
      •
      MIT License
      •8•0•0•0•Updated Mar 3, 2025Mar 3, 2025

    • webapp_demo1

      Public
      This package contains the analysis script and the raw data to reproduce the results from the first demo of Nostrum's web app
      Python
      •
      GNU General Public License v2.0
      •0•0•0•0•Updated Nov 9, 2023Nov 9, 2023

    • nbdsuite_issues

      Public
      Issue tracker of the NBDSuite web app
      engineeringbioinformaticsenzymechemistryproteinsdiscoverysoftwaredrugsmilespharma
      0•0•1•0•Updated Oct 6, 2023Oct 6, 2023

    • biobb_pydock

      Public
      C
      •
      Apache License 2.0
      •0•0•0•0•Updated May 18, 2023May 18, 2023

    • wjelement

      Public
      C++ librayr for PELE
      C
      •
      MIT License
      •0•0•0•0•Updated Oct 11, 2022Oct 11, 2022

    • nbd_suite_fe

      Public
      Python
      •0•0•0•0•Updated Sep 21, 2022Sep 21, 2022

    • frag_pele

      Public
      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
      •
      MIT License
      •14•1•0•0•Updated Sep 5, 2022Sep 5, 2022

    • alphafold

      Public
      Open source code for AlphaFold.
      Python
      •
      Apache License 2.0
      •2.4k•0•0•0•Updated Aug 12, 2022Aug 12, 2022

    • p38alpha

      Public
      R
      •0•0•0•0•Updated Apr 22, 2022Apr 22, 2022

    • PELEpharmacophore

      Public
      Python
      •
      MIT License
      •0•0•0•0•Updated Nov 17, 2021Nov 17, 2021

    • masif

      Public
      MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.
      Python
      •
      Apache License 2.0
      •164•0•0•0•Updated Sep 14, 2021Sep 14, 2021

    • media

      Public
      0•0•0•0•Updated Sep 2, 2021Sep 2, 2021

    • miscellaneous

      Public
      miscellaneous of python scripts for drug discovery
      modelingdrug-discoverymiscellaneous-scriptssdf-files
      Python
      •
      MIT License
      •0•0•0•0•Updated Jul 1, 2020Jul 1, 2020