Scientific Paradigm

The era of predictive, high-precision molecular design is here. Join us as we develop the next generation of small molecule drug therapies to address humanity’s most important and previously intractable diseases.

Roivant Discovery’s multi-disciplinary team of drug hunters is leading a paradigm shift in discovering transformative medicines by developing advanced computational methods grounded in physics, chemistry, machine learning, and artificial intelligence. To overcome drug discovery bottlenecks, we bring together scientific method developers, software engineers, and high-performance computing experts to formulate bespoke algorithms based on collaborations with our experimental scientists who bring deep expertise in medicinal chemistry, biophysics, assay development and disease biology.

Our drug design platform is purpose-built to design novel small molecule therapeutics capable of addressing biologically and genetically validated but previously intractable protein targets. Traditional rational drug design approaches often treat protein targets as rigid molecules, but in living organisms, proteins are in fact highly dynamic, shape-shifting molecules. We simulate this dynamic, shape-shifting behavior at the atomic level using the proprietary in-house algorithms based on the laws of physics to predict properties with high accuracy and generate novel design insights to overcome critical challenges and bottlenecks in our drug discovery projects.

Our proprietary physics-driven platform is comprised of expertise in quantum mechanics, statistical thermodynamics, molecular simulations and super-computing infrastructure. We add artificial intelligence and machine learning capabilities using proprietary computational and experimental data to further refine our predictive methods. This unique approach provides meaningful predictions with the speed, throughput, and accuracy necessary to drive our programs to the clinic, ushering in a new era of predictive sciences in drug discovery.

Predictive Sciences Platform

Our physics-driven drug design platform combines quantum physics, statistical thermodynamics, molecular simulations, a dedicated HPC supercomputing cluster, purpose-built software and in-house laboratory. We have developed the most accurate force field in the industry to model the motions of proteins and small molecules that are critical to understanding the molecular basis of disease and charting the approach to design therapeutic molecules. We add a layer of artificial intelligence and machine learning using proprietary data to improve the accuracy and speed of the predictive methods, and continuously develop new applications to overcome critical bottlenecks in our drug discovery projects.

Physics-Driven Platform

Force Field Engine

More accurate molecular dynamics and free energy simulations.

Quantum Mechanics

Water Thermodynamics

Predict high-energy water hot spots.


Atomic Decomposition

Visualize atom-by-atom contributions to a ligand’s binding affinity to a protein.


Binding Free Energies

Capture all aspects if binding free energy, including flexibility, entropy, and desolvation.


High-Performance Computing

Run accurate all-atom simulations at biologically meaningful timescales with cluster of >500 GPUs.

Supercomputing Infrastructure

Enhanced Sampling

More accurately capture complex biological motions and model protein-protein interactions.

Molecular Simulation

Virtual Screening

Use free energy simulations to identify hit compounds across a broad range of targets and ligand classes.


Integrated Biophysics Data

Leverage experimental data to improve simulation accuracy and speed for biological endpoints.

Molecular Simulation

Drug Design

We focus on biologically and genetically validated protein targets that have, until now, been considered “undruggable.” Our drug design process is built on three essential concepts: our multi-disciplinary team of drug hunters that leverage our advanced predictive science capabilities; our integrated approach with deep insights into the molecular basis of disease; and our pioneering understanding how protein motion and conformational modulation can be leveraged to create novel therapeutics.

Drug Design

Scientific Publications

Members of our senior science team are the lead authors for some of the most innovative and frequently cited publications appearing in prestigious industry journals, with over 200 peer-reviewed articles and over 20,000 citations.

Scientific Publications