Principal Scientist, Cheminformatics


San Francisco / $160000 - $200000 annum



$160000 - $200000



San Francisco

Job Type


Position Overview: We are seeking a highly skilled and motivated Principal Scientist in Cheminformatics to join our dynamic research team. The successful candidate will play a pivotal role in leveraging computational methods and data analysis techniques to drive our drug discovery efforts forward. As a key member of our organization, the Principal Scientist will collaborate closely with cross-functional teams to design and implement cheminformatics strategies that accelerate the identification and optimization of potential drug candidates.


  1. Lead Cheminformatics Strategy: Develop and implement innovative cheminformatics approaches to support drug discovery projects from target identification through lead optimization.

  2. Data Analysis and Modeling: Utilize computational tools and techniques to analyze chemical and biological data, extract meaningful insights, and generate predictive models to guide decision-making processes.

  3. Compound Library Management: Oversee the curation, annotation, and maintenance of our compound libraries, ensuring data integrity and accessibility for research activities.

  4. Structure-Activity Relationship (SAR) Analysis: Conduct SAR studies to elucidate the relationship between chemical structure and biological activity, guiding the design of novel compounds with desired pharmacological properties.

  5. Virtual Screening and Hit Identification: Apply virtual screening methods and molecular docking simulations to identify potential drug candidates from large compound libraries and virtual chemical space.

  6. Collaborative Research: Collaborate with medicinal chemists, biologists, and other team members to design focused compound libraries, prioritize screening compounds, and optimize lead series.

  7. Stay Abreast of Industry Trends: Keep abreast of emerging trends, technologies, and methodologies in cheminformatics and computational chemistry, and integrate relevant advancements into our drug discovery pipeline.

  8. Documentation and Communication: Prepare and present scientific reports, contribute to patent applications, and communicate results and insights effectively to internal stakeholders and external partners.


  • Ph.D. in Chemistry, Computational Chemistry, Cheminformatics, or related field with 5+ years of industry experience, or Master's degree with 8+ years of relevant experience.
  • Strong expertise in cheminformatics, including proficiency in molecular modeling, QSAR/QSPR, ligand-based and structure-based drug design, chemoinformatics databases, and molecular dynamics simulations.
  • Proficiency in programming languages commonly used in cheminformatics, such as Python, R, or Java, and experience with relevant software packages (e.g., Schrödinger Suite, RDKit, Pipeline Pilot, KNIME).
  • Demonstrated track record of applying computational methods to advance drug discovery projects, evidenced by publications, patents, or successful project contributions.
  • Excellent analytical and problem-solving skills, with the ability to work independently and collaboratively in a fast-paced, multidisciplinary environment.
  • Strong communication and interpersonal skills, with the ability to effectively present complex scientific concepts to diverse audiences.


Tim Lucas



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