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    8 repositories

    • streamd

      Public
      Fully automated high-throughput MD pipeline
      molecular-dynamics
      Python
      •
      MIT License
      •14•54•3•0•Updated Feb 11, 2025Feb 11, 2025

    • check-std

      Public
      Python
      •0•0•0•0•Updated Feb 10, 2025Feb 10, 2025

    • easydock

      Public
      Fully automated docking pipeline (can be run in distributed environments)
      molecular-docking
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •15•40•6•2•Updated Feb 10, 2025Feb 10, 2025

    • docking-files

      Public
      Python
      •4•3•0•1•Updated Feb 8, 2025Feb 8, 2025

    • crem-dock

      Public
      CReM-dock: generation of chemically reasonable molecules guided by molecular docking
      chemoinformaticsdrug-designdenovo-design
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •4•20•5•0•Updated Dec 30, 2024Dec 30, 2024

    • pharmd

      Public
      MD pharmacophores and virtual screening
      chemoinformaticspharmacophore-models
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •17•33•4•0•Updated Dec 15, 2023Dec 15, 2023

    • ibenchmark

      Public
      Benchmark interpretation of QSAR models
      Jupyter Notebook
      •
      MIT License
      •6•15•0•0•Updated Aug 12, 2022Aug 12, 2022

    • hit-likeness

      Public
      Hit-likeness estimation
      chemoinformatics
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •2•2•0•0•Updated Mar 14, 2020Mar 14, 2020