Senior Scientist, Computational Chemistry

1 month ago

Shanghai, Shanghai, China Roche Full time
Job Title: Senior Scientist, Computer-Aided Drug Design

About the Role

We are seeking a highly skilled Senior Scientist to join our AI, Data and Digital (AIDD) team at the China Innovation Center of Roche (CICoR). As a key member of our team, you will collaborate with research scientists and data experts to advance drug projects from target identification to lead discovery and early development.

Key Responsibilities

  • Apply computational chemistry techniques to drive small-molecule drug discovery programs, working closely with chemists, biologists, and project team members.
  • Contribute to compound design and optimization from molecular modeling and data analysis perspectives, developing and implementing testable hypotheses.
  • Assess new targets through druggability, selectivity, and/or tool compound analysis, generating insights at the molecular level and assisting in biophysics and biochemical assay interpretation.
  • Develop scientific methods in cheminformatics/AI (virtual screening, model building, etc.) or molecular modeling (SBDD, binding free energy calculation) areas applicable to drug discovery.
  • Apply existing machine learning or deep learning models in projects, or further develop better algorithms in collaboration with AI researchers.
  • Lead CADD initiatives or projects, driving innovation and excellence in our team.

Requirements

  • Ph.D. in Computational Chemistry, Cheminformatics, or a related discipline.
  • 5+ years of industry experience, or 3+ years in industry plus 2+ years of academic post-doc experience.
  • Solid working knowledge of drug discovery principles, including medicinal chemistry, assay technology, structural biology, and disease biology.
  • Strong communication skills and ability to formulate clear scientific hypotheses and articulate them in constructive dialogues with multi-disciplinary teams.
  • Track record of scientific contributions in CADD, illustrated by publications and/or patents.
  • Appetite for molecular design, fostered by a sound understanding of 3D modeling concepts.
  • Experience in AI/ML approaches, including model building and statistical analysis.
  • Familiarity with at least one programming language (Python, R, C, C++).
  • Proficient with three or more of the modeling and data analysis/visualization software (Schrodinger, MOE, OpenEye Suite, Pipeline Pilot, Knime, Spotfire, D360).
  • Experience in compound generative models, data mining and visualization, chemical space analysis, active-learning based virtual screening, free energy calculation, or other novel computational approaches.
  • Fluency in written and spoken English is mandatory.

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