Principal Scientist, Computer-Aided Drug Design; CADD

Overview

Psivant Therapeutics is seeking a computational medicinal chemist with expertise in drug discovery, molecular simulations and AI/ML to join our dynamic, multidisciplinary team. Our science, our team, and our mission are focused on applying advanced computational technologies to progress a pipeline of innovative medicines for patients. We are looking for a self-motivated individual who thrives in a fast-paced, highly collaborative environment that integrates computational and wet lab capabilities to drive our programs to the clinic.

The ideal candidate will utilize advanced computational strategies across all stages of drug discovery, including hit identification, hit-to-lead and lead optimization. The individual will report to the Senior Director of CADD and collaborate closely across functions including experimental medicinal chemistry, structural biology, and application engineering teams to provide actionable insights and strategic guidance.

• 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

• 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

• 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

Psi Thera is creating better therapeutics through an integrated molecular design paradigm that leverages best-in-class physics-based and AI technologies honed through decades of research and innovation. Our focus is first-in-class inflammation and immunology (I&I) small molecule therapeutics. We have assembled a diverse team with extensive experience across disciplines ranging from physics and computer science to chemistry, biology, biochemistry, and structural biology.

This continuum of complementary skills drives our scientific vision to deliver meaningful therapeutics to patients in need. We are patient-inspired, perseverant, synergistic, supportive, intrepid, and inclusive. If you’re passionate about advancing medicine in a fast-paced, innovative environment, and eager to contribute to a team that blends advanced computation with drug discovery, Psivant might be the perfect fit for you.

At Psi Thera, we are a lean, high-performing team dedicated to pushing boundaries and achieving growth—both personally and scientifically. We seek individuals who are smart, collaborative, and thrive in a dynamic, early-stage biotech environment.

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Psi Thera is proud to be an Equal Opportunity Employer, committed to fostering an inclusive and diverse workplace. We comply with all applicable laws and regulations, ensuring that all qualified applicants receive consideration for employment without regard to race, color, religion, gender, sexual orientation, gender identity or expression, national origin, age, disability, veteran status, genetic information, or any other legally protected status.

Please note that we do not accept unsolicited resumes and kindly request that recruiters do not contact our team regarding this job posting. If a resume is submitted without a prior agreement, we will not be…