Our lab integrates Quantum Mechanics, Machine Learning, and Atomistic Simulations to combat Neurodegenerative and Infectious Diseases. We leverage high-performance computing to accelerate the discovery of therapeutics.
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AI & Machine Learning in Drug Discovery
Developing state-of-the-art data-driven models to predict molecular properties and druggability with high accuracy.
- Druggability Prediction: Utilizing ML and DL approaches to identify novel druggable sites on protein targets.
- Molecular Representation Learning: Frameworks like "Chemical Dice Integrator (CDI)" for multimodal molecular learning.
- Genetic Damage Prediction: AI-based tools to assess genotoxicity and safety profiles.
- Graph Neural Networks: Developing services like `deepGraphh` for QSAR analysis.
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Neurodegenerative & Infectious Diseases
Targeting critical pathways in Alzheimer's, Parkinson's, and viral infections to design effective therapeutic agents.
- Alzheimer's & Parkinson's: Designing multi-targeted ligands and exploring endogenous modulators.
- COVID-19 Therapeutics: Open-source drug discovery portals (MPDSCOVID-19) and virtual screening.
- Viral Pathogenesis: Computational investigation of virulence in variants like Omicron.
- Vaccine Design: Computer-aided vaccine design for RNA viruses.
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Structural Biology & Molecular Modeling
Understanding the atomic-level interactions that govern biological function and drug binding.
- Flexible Docking: Evaluating and improving docking strategies for complex targets.
- Molecular Dynamics: Simulating virus-host cell interactions and protein conformational changes.
- Free Energy Calculations: Accurate binding free energy estimations.
- Quantum Mechanics: Fragmentation-based QM approaches for molecular characterization.
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Diagnostics & Probes
Designing sensitive molecular probes for early detection and monitoring of disease biomarkers.
- PET Tracers: Design and binding profile analysis of PET tracers for tau fibrils.
- Optical Probes: Development of NIR-emissive probes for monitoring albumin levels.
- Two-Photon Imaging: Multiscale modeling for deep-tissue imaging.
- Theranostics: Creating agents that combine therapeutic and diagnostic capabilities.
