🔬 Computational Drug Discovery | 🧠 AI for Neurodegenerative & Infectious Diseases
🎓 PhD in Cheminformatics | 💻 Passionate about molecular modeling & machine learning
- 🔭 Currently working on AI for drug discovery, focusing on natural products, neurodegeneration, and antimicrobial resistance.
- 🤝 Open to collaborations on in silico drug design, QSAR, docking, and molecular dynamics.
- 📚 Learning advanced techniques like free energy perturbations and umbrella sampling.
- 💬 Happy to chat about MD simulations, BBB permeability models, QSAR, or your next project!
🧪 A tool for building QSAR models using machine learning to predict bioactivity of compounds.
💊 A meticulously curated resource list focused on computational methods for drug discovery.
🧬 A pipeline for large-scale virtual screening using AutoDock Vina with preprocessing automation.
🧠 Streamlit app using ensemble ML models to predict blood-brain barrier permeability.
🌿 Curated library of coumarin derivatives with computed properties for drug discovery applications.
