Senior/Principal Investigator Computational Chemistry

Location: Roivant Discovery 451 D Street, Boston, MA 02210 USA

At Roivant, we are passionate about discovering and developing new drugs to impact patients’ lives. Since its inception in 2014, Roivant has launched over 20 portfolio companies (Vants), overseen 5 successful IPOs, established a $3B partnership with a global pharma, built a pipeline of over 40 assets across various modalities and therapeutic areas, and delivered 8 successful phase 3 readouts. Roivant is currently building new capabilities in drug discovery and expanding its existing development engine to become the world’s leading tech-enabled pharmaceutical company.  

Roivant’s drug discovery capabilities are driven by our computational discovery platform, which combines preeminent physics-based tools with deep expertise in machine learning to generate unprecedented predictive power that can tackle previously intractable discovery challenges. The tight integration of this computational platform with our experimental capabilities enables the rapid design and optimization of new drugs to address a wide range of targets for diseases with high unmet need. 

We believe that the future of drug discovery lies in integrating predictive sciences, biology and medicinal chemistry to accelerate the path to new medicines. This role is an opportunity to be an architect of this paradigm shift and generate transformative benefit for patients. 

Position Summary:  

Silicon Therapeutics seeks an outstanding computational chemist with experience in applying state-of-the-art computational methods to drive the design of small-molecule drugs against biological macromolecules associated with disease.

Job Responsibilities

  • Work with medicinal chemists and computational scientists to interpret structural information, simulation and modeling data, to efficiently optimize drug candidates.
  • Communicate simulation data and molecular design rationales to cross-functional teams to help drive project decision making.
  • Apply state-of-the-art computational methods to interrogate protein dynamics, structure, and function to support internal drug discovery projects.
  • Routinely engage internal simulation experts and scientific programmers to develop and improve proprietary computational applications that are aligned with project deliverables.
  • Assist portfolio management by providing structural and computational conclusions about targets.
  • Maintain a working knowledge of contemporary computational chemistry methods and their use in molecular design and data analysis as applied to drug design projects.


  • PhD with 2+ years industry experience in computational chemistry, structure-based and computer-aided drug design, medicinal chemistry, structural biology or related field.
  • Hands-on experience and deep understanding of state-of-the-art computational techniques, including docking, protein dynamics, homology modeling, and free energy methods (both alchemical and path-based).
  • Fundamental knowledge of structure-based drug design (SBDD), ligand conformation, protein structure and function, and protein- ligand interactions.
  • Comfortable with command-line based computational environment and proficient with scientific programming using Python. 
  • Deep expertise and sold track record of productivity as evidenced by publications in high-impact peer-reviewed journals and/or patents. 
  • Desire to work on a multidisciplinary team with chemists, biologists, and biophysicists on drug discovery projects. 
  • Excellent communication and collaboration skills with ability to work in a multidisciplinary environment. 
  • Highly organized, detailed-oriented with excellent communication skills 
  • Proven record of innovative thinking and a willingness to champion new ideas and solutions 
  • Views the toughest challenges as the greatest opportunities for personal growth and company innovation 
  • Demonstrates tenacity and willingness to go the distance to achieve goals 
  • Commitment to building a world-class drug discovery organization