Scientist, AI Cheminformatics

Frontier Medicines•South San Francisco, CA

3d•$130,000 - $175,000•Onsite

About The Position

Frontier Medicines is seeking a highly motivated Scientist, AI Cheminformatics to join our Machine Learning organization. This role will play a key scientific and technical role in advancing Frontier’s AI and cheminformatics capabilities in support of covalent small molecule drug discovery. The successful candidate will design and implement machine learning, cheminformatics, and advanced analytics workflows that leverage Frontier’s large scale covalent chemistry data to guide covalent compound design, prioritization, and optimization. This role works closely with medicinal chemistry, biology, and cross-functional drug discovery teams to translate complex data into actionable insights. This position is ideal for an individual contributor who thrives in scientifically uncharted territory and enjoys building novel solutions where no template exists and loves to enable others through their work. This is an exciting opportunity in our South San Francisco site to deploy AI to make a difference for patients suffering from debilitating diseases by working in a highly collaborative and energetic team in a startup environment with short communication lines across functions and departments

Requirements

PhD in computational or quantitative discipline such as cheminformatics, computational chemistry, computer science, data science, computational biology, chemical engineering, or a related field.
Strong programming skills in Python
Experience applying AI to medicinal chemistry or cheminformatics problems (e.g., molecular representations, fingerprints, generative models, transformers, pretraining strategies, property prediction, virtual screening, ADMET modeling)
Comfort with modern software development practices including version control, testing, containerization, and cloud-based computing environments (AWS experience is a plus).
Ability to work independently while thriving in a highly collaborative, cross-functional environment.
Excellent written and verbal communication skills.
Legally authorized to work in the United States.
Minimum 1+ years of relevant industry experience.
Demonstrated ability to independently or with limited guidance design and execute computational and AI approaches for drug discovery problems.
Proven track record of leading complex analytical strategies and influencing discovery programs through data-driven insights.

Responsibilities

Design, develop, and apply cheminformatics and AI workflows to support small molecule discovery, including compound prioritization, library design, and structure–activity relationship analysis
Develop and deploy machine learning models using proprietary chemoproteomics, chemistry, and experimental datasets to drive biological insight and project decision-making.
Partner closely with medicinal chemistry and drug discovery teams as an embedded analytics and AI expert, act as a liaison to the computational and medicinal chemistry departments and project teams.
Design novel algorithms and analytical approaches tailored to Frontier’s unique datasets and scientific questions.
Stay current with emerging advances in AI, cheminformatics, and computational drug discovery, and lead internal adoption of promising methods.
Communicate results, hypotheses, and recommendations clearly through presentations, documentation, and scientific discussions.
Contribute to scalable, maintainable, and reproducible software and analytics solutions following best practices.