Forli Lab at Scripps Research

Molecular Modeling
& Drug Design

We develop computational methods and apply them to therapeutically relevant targets to unravel new biology for drug design.

Our Mission

We develop computational methods and apply them to therapeutically relevant targets, combining tool building with active drug discovery to unravel new biology and accelerate the path to new medicines.

Affiliations & Resources

Member Lab

Center for Computational Structural Biology (CCSB)

The Forli Lab is one of the members of CCSB at Scripps Research, a collaborative hub uniting computational and structural biology to advance our understanding of biological systems.

NIH-Funded Resource

Resource for Structure-based Computational Drug Discovery and Design (RSD3)

Directed by Dr. Stefano Forli, RSD3 is a national NIH-funded resource supporting structure-based computational drug discovery and design for the broader research community.

Research Areas

Molecular docking

Next-gen AutoDock engines with GPU acceleration and improved energy scoring functions.

Covalent inhibitors

Proteome-wide covalent ligand discovery using SuFEx chemistry and virtual screening.

Protein flexibility

MD simulations and ensemble docking to capture conformational dynamics in binding.

Featured Tool

AutoDock suite

AutoDock is a suite of open-source automated docking tools. It is designed to predict how small molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure.

Network

Collaborations & partnerships

The Forli Lab collaborates extensively with research institutions across the U.S. and Europe, combining medicinal chemistry and computational modeling to address diverse therapeutic challenges.

Academic & National Labs

ORNL · TACC · UCSD · NIH
and research groups at Scripps and beyond

Industry Partners

IBM · NVIDIA · Intel
actively support and contribute to our computational drug discovery research

Featured Initiative

OpenPandemics COVID-19

The Forli Lab led the OpenPandemics effort in collaboration with IBM and the World Community Grid, harnessing citizen computing power to screen millions of drug candidates against COVID-19 targets.