PsiThera · 3 months ago
Principal Scientist, Computer-Aided Drug Design (CADD)
Boston, MA
Full-time
Hybrid
Senior Level, Lead/Staff
5+ years expPsivant Therapeutics is seeking a computational medicinal chemist with expertise in drug discovery, molecular simulations and AI/ML to join their dynamic team. The role involves utilizing advanced computational strategies across all stages of drug discovery, collaborating closely across functions to provide actionable insights and strategic guidance.
BiopharmaBiotechnologyChemicalTherapeutics
Responsibilities
Design small molecule (and related modality) therapeutics using structural/simulation/ML/assay data, ensuring alignment with the requirements and timelines of our drug discovery projects, and leading computational analysis and design activities on cross-functional projects
Integrate knowledge of relevant computational tools and approaches, as well as key aspects of medicinal chemistry and compound property optimization, for all project stages from target selection and druggability analysis to clinical candidate nomination
Collaborate with the computational development team to align priorities between platform application development and R&D projects
Develop modifications and drive improvements in internal applications, building on our internal physics-based simulation capabilities and assessment of fidelity and accuracy of calculations
Train and mentor team members across the organization to build understanding of modeling and AI/ML concepts and how they address project team needs
Qualification
Required
PhD in computational chemistry, organic or physical chemistry, physics, or a closely related field
Minimum of 5 years computer-aided drug design (CADD) or related biotech/pharma experience, with expertise accelerating small molecule drug discovery projects from target tractability and hit identification, through lead optimization (demonstrated by peer reviewed publications and inventorship status on patent applications)
Demonstrated experience and understanding of physics-based, AI/ML, and generative computational approaches to drug discovery
Excellent communication and collaboration skills, with the ability to work well in a multidisciplinary environment
Excellent organizational skills and attention to detail, with a strong passion for learning new concepts and technologies
Preferred
Proficiency in scientific programming (e.g. Python, R, C++)
Proficiency in molecular simulation packages (e.g. AMBER, OpenMM, NAMD, Gromacs)
Proficiency in data science and machine learning tools (e.g. scikit-learn, pytorch)
Experience mentoring interns, co-ops, and junior scientists
Benefits
Competitive salary and benefits package including 401k match
Opportunity to make a significant impact on the development of novel therapeutics
Work with a talented and passionate team of scientists
Be a part of a cutting-edge company that is revolutionizing drug discovery
Company
PsiThera
PsiThera is a biotechnology company harnessing biologically relevant protein states and computational intelligence to create oral drugs for immune and inflammatory diseases — therapeutic areas long reliant on injectables.
11-50 employees
H1B Sponsorship
PsiThera has a track record of offering H1B sponsorships. Please note that this does not
guarantee sponsorship for this specific role. Below presents additional info for your
reference. (Data Powered by US Department of Labor)
Distribution of Different Job Fields Receiving Sponsorship
Represents job field similar to this job
Trends of Total Sponsorships
2023 (1)
Funding
Current Stage
Early StageTotal Funding
$47.5M2025-12-10Series A· $47.5M
2024-01-01Series Unknown
Recent News
MarketScreener
2026-01-03
MarketScreener
2025-12-19
MarketScreener
2025-12-18
Company data provided by crunchbase