We develop computational methods at Scripps Research to apply them to therapeutically relevant targets and unravel new biology for drug design.
Our methods aim at predicting and analyzing the interactions of small organic molecules (either synthetic or from natural sources) with biological macromolecular structures such as proteins and DNA/RNA.
To model such interactions, we need to understand the physical components that orchestrate them: from the large-scale breathing movements that protein structures show in solution, down to the key role that a single water molecule can play in modulating the binding affinity of a potential drug candidate.
Therefore, our research requires multi-disciplinary skills that combine computer science and chemistry, physics and biology, mathematics and medicinal chemistry. Beside docking, we use MD simulations, pharmacophores, and mesoscale modeling tools, and make extensive use of Python, as well as C++.
OpenPandemics COVID-19
The Forli lab is leading the OpenPandemics effort in collaboration with IBM to fight COVID-19!
Want to contribute? You only need a computer and an internet connection!
