Job Description

AI/ML Cheminformatics Scientific Specialist

January 8, 2021

Frontier Medicines, located in South San Francisco, CA, is a pre-clinical stage biopharmaceutical company that is pioneering breakthrough technologies to drug the “undruggable” proteome. Frontier Medicines’ proprietary platform uses chemoproteomics – an innovative approach to chemically interrogate proteins in living systems – to discover and pharmacologically target new binding pockets (or hotspots) on proteins for the purpose of making them accessible to therapeutic intervention.

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 design – all of which are central to Frontier’s 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 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 (random forest, clustering, Bayesian classifications, anomaly detection, dimensionality reduction and etc.) is required.
  • Excellent writing and verbal skills are required.
  • Legally authorized to work in the US.

To apply, please send your resume to