Director – Computational Modeling and Design

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 analytical 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.


  • Lead design teams for internal projects and work with chemistry leads to prioritize compounds for synthesis.
  • Work with computational scientists, structural biologists, and synthetic chemists to interpret structural/simulation data and proactively suggest new design ideas.
  • As an independent contributor, influence design teams, projects and organizational scientific strategy through interaction with the leadership and management teams.
  • Collaborate with the computational development team to align priorities between application development and project priorities.
  • Work to establish and uphold the internal chemistry and design strategy across projects by reinforcing best practices, and providing training and mentorship across the organization.
  • Serve as the internal expert and scientific mentor in the area of drug design by incorporating knowledge of relevant computational tools and approaches, as well as key aspects of medicinal chemistry and compound property optimization.
  • Maintain a high-level understanding of project and asset deliverables, and the ability to translate this into design hypotheses and goals using structural information.
  • Serve as a project lead on exploratory project teams when appropriate.

Required Qualifications:

  • PhD in computational chemistry, medicinal chemistry, or related fields.
  • 10+ years of drug discovery experience working at the interface of medicinal chemistry and computational sciences
  • Ability to communicate structural information to a diverse scientific audience, and proactively suggest ideas within a routine design cycle, that support compound optimization goals. 
  • Strong communication and collaboration skills with the ability to work well in a multidisciplinary environment.
  • Understanding of modern computational techniques that support new compound design.
  • Demonstrated track record of advancing programs into preclinical studies.
  • High-level understanding of how compound design/chemistry integration supports project teams goals, timelines, and deliverables.
  • Expert-level knowledge in structure-based drug design (SBDD), ligand conformations, protein structure and function, and protein-ligand interactions.
  • Knowledge of fundamental chemistry principles, nomenclature, biosteric replacements and common transformations that enable rational SBDD in a design team.
  • A track record of technical excellence as shown by peer reviewed publications and inventorship status on patents.
  • Proven record of innovative thinking and a willingness to champion new ideas and solutions
  • Highly organized, detailed-oriented with excellent communication skills
  • 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

Roivant Sciences provides equal employment opportunities to all employees and applicants for employment and prohibits discrimination and harassment of any type without regard to race, color, religion, age, sex, national origin, disability status, genetics, protected veteran status, sexual orientation, gender identity or expression, or any other characteristic protected by federal, state or local laws.