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yboulaamane/README.md

Hi there 👋

  • 🌱 I’m currently working on artificial intelligence for drug discovery
  • 👯 I’m looking to collaborate on in silico drug discovery projects
  • 🤔 I’m looking for help with free energy perturbations and umbrella sampling methods
  • 💬 Ask me about molecular docking, molecular dynamics simulations and QSAR modelling
  • 📫 How to reach me: [email protected]

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  1. cdd-toolbox cdd-toolbox Public

    A curated list of tools and servers for computer-aided drug design and discovery.

    23 6

  2. QSARBioPred QSARBioPred Public

    A Jupyter Notebook to build QSAR classification models for bioactivity prediction.

    Jupyter Notebook 3 1

  3. CoumarinDB CoumarinDB Public

    A manually curated database containing chemical information for naturally occurring coumarins.

    HTML 1

  4. EnsembleBBB EnsembleBBB Public

    Enhanced accuracy in predicting drug blood-brain barrier permeability with a Machine Learning Ensemble model

    Python

  5. VinaScreen VinaScreen Public

    An automated Vina script for structure-based virtual screening

    Python

  6. ArtemisiaDB ArtemisiaDB Public

    A curated database containing chemical information of secondary metabolites isolated from Artemesia L. species.

    HTML