Predictive Sciences Platform

The Roivant Discovery physics-driven drug design platform combines quantum physics, statistical thermodynamics, molecular simulations, artificial intelligence, machine learning, a dedicated HPC supercomputing cluster, purpose-built software and in-house laboratory. We have developed the most accurate force field and conformational modulation simulations in the industry to model the motions of proteins and small molecules that are critical to designing drugs that act at the molecular basis of disease. We are continuously developing new applications to overcome critical bottlenecks in our drug discovery projects.

Quantum Mechanics

Quantum mechanics is the most accurate way to simulate the behavior of molecules and interactions between molecules. This approach allows us to predict with remarkable accuracy the complex biomolecular interactions critical to biological systems. We believe deploying quantum mechanical methods to tackle the challenges in protein targets previously thought to be “undruggable” will yield the most accurate predictions and facilitate our mission to deliver new medicines to patients.

Quantum Mechanics

Thermodynamics

At Roivant Discovery, we use statistical thermodynamics to compute biologically relevant quantities such as binding affinity, selectivity, allostery, membrane permeability and solubility from molecular dynamics simulations. The decomposition of energies into atomic and functional group contributions leads to insights that could not otherwise be gained. This process allows our drug discovery scientists to reach a deeper understanding of protein targets and design new ligands that modulate properties in desirable ways.

Thermodynamics

Molecular Simulation

At Roivant Discovery, we use statistical thermodynamics to compute biologically relevant quantities such as binding affinity, selectivity, allostery, membrane permeability and solubility from molecular dynamics simulations. The decomposition of energies into atomic and functional group contributions leads to insights that could not otherwise be gained. This process allows our drug discovery scientists to reach a deeper understanding of protein targets and design new ligands that modulate properties in desirable ways.

Molecular Simulation

Supercomputing Infrastructure

We have built the Roivant Discovery high-performance computing environment to meet the company’s requirement for massive computing using state-of-the-art hardware. Our dedicated, built-for-purpose, super-computing cluster provides the computing power necessary to deliver the most accurate results at scale and with the turnaround needed to impact decisions in our drug discovery projects.

Supercomputing Infrastructure