AI / ML Cheminformatics Specialist – Boston

About Frontier Medicines

Frontier Medicines, located in South San Francisco, CA and Boston, MA, is a precision medicine company that has pioneered a powerful discovery and development platform designed to generate medicines against disease-causing proteins previously considered undruggable. We are deploying our technologies in chemoproteomics, covalent drug discovery, and machine learning to develop a pipeline of groundbreaking medicines against the most important drivers of disease. Frontier has been recognized as a Fierce 15 company and a C&EN Start-Up to Watch. Our lead program targets both the active and inactive forms of KRASG12C, a validated driver in a number of cancers that until recently has been undruggable. Our pipeline embodies our vision of boldly advancing science to defeat disease, starting with cancer.

About the Role

Frontier Medicines is seeking a highly motivated individual to fill the position of Scientist / Senior Scientist Cheminformatics to join our growing Data Sciences team. The successful candidate will play a pivotal role in developing our AI approaches to drug design, hit triaging and library development – all of which are central to Frontier’s platform and R&D processes. Frontier uses data and AI as a core pillar of our value creation strategy, fueled by unique data coming from our mass spectrometry powered chemoproteomics platform AI algorithms are having impact on everything we do. The successful candidate will not only closely interact with fellow data scientists but also be an integral part of multidisciplinary drug discovery teams. As a fully integrated R&D drug discovery company we not only develop innovative in silico solutions but also have every other discipline under one roof.

This is an exciting opportunity in our Boston site to use expert machine learning and data analysis skills directly 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.

Key Responsibilities
  • Design and build cheminformatics and machine learning based workflows to guide small molecule research activities.
  • Contribute to the development of Frontier’s AI engine
  • Develop advanced analytics-based workflows to help analyze experimental results from drug discovery team data and give strategic input to optimization strategies.
  • Stay on top of latest developments in the field of machine learning and cheminformatics and lead the internalization of promising approaches.
  • Be a valuable analytics partner for our drug discovery project teams.
  • Communicate results, hypotheses and suggestions in a clear manner in written and oral form.
  • Ph.D./Ms. in a Computational Science discipline (cheminformatics, computer science, computational chemistry, computational biology or related discipline)
  • Expert level experience with Python and other scripting/programming and analytics languages (Scala, Java, R or similar)
  • Experience with medicinal chemistry concepts, drug likeness and cheminformatics techniques such as molecular fingerprints is preferred
  • Experience with ML/DL/Reinforcement learning, neural network architecture including CNN, RNN, GCNN, GAN and hyperparameter optimization techniques
  • Solid statistics training and experience in advanced analytics and Data Science methods (graph analytics, random forest, XGBoost, clustering, Bayesian classifications, anomaly detection, dimensionality reduction and etc.) is required.
  • Comfortable with common software development practices such as version control, containerization, unit testing, and cloud computing environments. AWS experience is a plus.
  • Excellent writing and verbal skills are required.
  • Legally authorized to work in the US.

To apply, please send your resume to