Accelerating Drug Discovery with Computational Power
Overview
The discovery of new therapeutics is a race against time and disease complexity. In the PROPA Lab, we leverage the immense power of computational biology, bioinformatics, and AI-driven modeling to dramatically accelerate this process. We operate at the digital frontier of medicine, screening millions of molecules to identify promising drug candidates for a range of diseases, including infectious, neurological, and metabolic disorders.
Our Computational Research Focus
Our workflow is a pipeline of precision, utilizing state-of-the-art in silico techniques:
Molecular Dynamics (MD) Simulations: We go beyond static snapshots, using MD simulations to observe the dynamic behavior of the drug-target complex over time, ensuring that the interaction is stable under physiological conditions.
Virtual Screening: We rapidly scan vast digital libraries of small molecules to identify those with the highest potential to bind to a specific disease-related protein target.
Molecular Docking: We simulate and analyze how these candidate molecules fit into the target’s binding site, predicting the strength and stability of the interaction.
Our Translational Goal
The ultimate aim of our computational efforts is to bridge the gap between a digital model and a real-world therapeutic. We focus on identifying and optimizing high-potential inhibitors that target critical viral and human proteins. By doing so, we provide a validated, shortlist of candidate molecules for experimental testing, streamlining the path from a computational prediction to a tangible therapeutic candidate.
