Scientist, AI Cheminformatics

Frontier Medicines is seeking a highly motivated Scientist, Cheminformatics AI 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.

What will you be doing? 

• 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. 

Traits we believe make a strong candidate: 

• 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 incl. LLM based approaches 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. 

Leveling Guidelines:

• Scientist I

• 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. 

• Ability to effectively collaborate with experts from other domains 

• Health Care Plan (Medical, Dental & Vision)
• Retirement Plan (401k, IRA)
• Life Insurance (Basic, Voluntary & AD&D)
• Paid Time Off (Vacation, Sick & Public Holidays)
• Family Leave (Maternity, Paternity)
• Short Term & Long Term Disability
• Training & Development
• Free Food & Snacks
• Wellness Resources
• Stock Option Plan

At Frontier, we strive to build a diverse and equitable workplace. The salary range for this role is $134,840 - $158,900. Compensation for the role will depend on a number of factors, including candidates' qualifications, skills, competencies and experience. Frontier offers a competitive total rewards package which includes healthcare coverage, 401k and a broad range of other benefits.

This compensation and benefits information is based on Frontier's knowledge as of the date of publication, and may be modified in the future.