Optimization
Enhancing protein 3D structure optimization through deep learning methodologies, incorporating template-based modeling and AI-driven approaches for advanced molecular understanding.
Protein 3D Structure Optimization
Template and AI based modelling
Docking
Conducting virtual screening and molecular dynamics simulations, including high-throughput docking of 50,000 compounds in 2 hours
MD Simulation
MD simulation elucidates dynamic alterations arising from drug-protein binding, providing insights into molecular interactions and structural changes.
Drug Design
Employing drug generation strategies through molecular fingerprinting and fragment-based drug design methodologies, facilitating the creation of novel compounds with enhanced molecular specificity and therapeutic potential in pharmaceutical research.
ADMET
Conducting ADMET predictions to assess the absorption, distribution, metabolism, excretion, and toxicity properties of diverse compounds.