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ganesh7shahane/README.md

Ganesh Shahane, PhD

Principal Scientist, Computational Chemistry

I'm a computational chemist based in London/Oxford-UK with more than 6 years of experience in industry and academia combined.

  • 🔭 I’m currently working on small-molecule drug discovery projects by applying computational physics and AI based methods.
  • 🌱 In a perpetual learning mode in various aspects of medchem, cheminformatics, machine-learning, etc
  • 🧑🏻‍💻 Software I use: Schrödinger Maestro, VS Code (Jupyter Notebooks), Pymol, RDKit, and ChemDraw.
  • ⏳ Current hobbies include hiking, board games, and being a history geek 📖.
  • 📚 My personal website for blogs, notes, tutorials, etc
  • 📫 How to reach me:
  • ⚡ Fun fact: A group of flamingos is called a ‘flamboyance’—which is also what happens when computational chemists try to design molecules late on a Friday!

Pinned Loading

  1. Morpheus_V Morpheus_V Public

    Jupyter Notebook 1

  2. SARA SARA Public

    TypeScript

  3. useful_cheminformatics useful_cheminformatics Public

    A collection of useful cheminformatics Jupyter notebooks

    Jupyter Notebook 1

  4. SAR_Analyser SAR_Analyser Public

    Perform SAR analysis: MMP transforms, R-group decomposition, identify scaffolds, clean and visualise datasets, etc

    Jupyter Notebook

  5. predictive_ADMET_modelling predictive_ADMET_modelling Public

    ADMET models and datasets. All modelling is done using Scikit-learn

    Jupyter Notebook

  6. large_language_modeling large_language_modeling Public

    Jupyter Notebook