Senior Scientist, Computer-Aided Drug Design Expert

2 months ago

Shanghai, Shanghai, China Roche Full time

About the Role

As a member of the AI, Data and Digital (AIDD) team at Roche, you will partner with research scientists and data experts to advance drug projects from target identification to lead discovery and early development. You will employ a combination of computational chemistry, cheminformatics skills, AI technologies, and molecular science knowledge to provide timely compound design and data analysis.

Key Responsibilities

  • Apply computational chemistry techniques to advance small-molecule drug discovery programs, working collaboratively with chemists, biologists, and multidisciplinary project team members.
  • Contribute to compound design and optimization from molecular modeling and data analysis viewpoints, devising and implementing testable hypotheses to formulate compound design strategies.
  • Assist in new target assessment through druggability, selectivity, and/or tool compound analysis, generating knowledge and insights at the molecular level and assisting in biophysics and biochemical assay interpretation.
  • Develop scientific methods in cheminformatics/AI (virtual screening, model building for on-target potency or property prediction, molecule generation, etc.) or molecular modeling (SBDD or binding free energy calculation) areas applicable to drug discovery.
  • Apply existing machine learning or deep learning models in projects or further develop better algorithms partnering with AI researchers.
  • Have the opportunity to lead CADD initiatives or projects.

Requirements

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

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