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@ci-lab-cz

Chemical intelligence lab

Chemoinformatics and drug design group at IMTM UPOL

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  1. easydock Public

    Fully automated docking pipeline (can be run in distributed environments)

    Python 43 15

  2. crem-dock Public

    CReM-dock: generation of chemically reasonable molecules guided by molecular docking

    Python 23 4

  3. streamd Public

    Fully automated high-throughput MD pipeline

    Python 56 15

  4. ibenchmark Public

    Benchmark interpretation of QSAR models

    Jupyter Notebook 15 6

  5. pharmd Public

    MD pharmacophores and virtual screening

    Python 33 17

Repositories

Showing 8 of 8 repositories
  • streamd Public

    Fully automated high-throughput MD pipeline

    Python 56 MIT 15 4 0 Updated Feb 16, 2025
  • check-std Public
    Python 0 0 0 0 Updated Feb 10, 2025
  • easydock Public

    Fully automated docking pipeline (can be run in distributed environments)

    Python 43 BSD-3-Clause 15 6 2 Updated Feb 10, 2025
  • docking-files Public
    Python 3 4 0 1 Updated Feb 8, 2025
  • crem-dock Public

    CReM-dock: generation of chemically reasonable molecules guided by molecular docking

    Python 23 BSD-3-Clause 4 6 0 Updated Dec 30, 2024
  • pharmd Public

    MD pharmacophores and virtual screening

    Python 33 BSD-3-Clause 17 4 0 Updated Dec 15, 2023
  • ibenchmark Public

    Benchmark interpretation of QSAR models

    Jupyter Notebook 15 MIT 6 0 0 Updated Aug 12, 2022
  • hit-likeness Public

    Hit-likeness estimation

    Python 2 BSD-3-Clause 2 0 0 Updated Mar 14, 2020

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