Senior Principal Computational Scientist, Discovery Chemistry Department

The Opportunity

We are seeking an exceptional, senior-level computational scientist to lead the application of cutting-edge computational science focussing on peptide therapeutic discovery. The ideal candidate will possess a unique blend of expertise in computational chemistry, including machine learning, to drive the advancement of our peptide hits to clinical candidates. This is a critical strategic role aimed at accelerating our discovery pipelines, optimizing our lead candidates, and unlocking the full potential of our experimental data.

Key Responsibilities

• Advanced Modeling & Prediction: Lead the development and implementation of advanced computational methods (structure-based, physics-based) for target and peptide modeling and optimization. Implement machine learning models to accurately predict critical peptide properties such as solubility, permeability, stability, immunogenicity, and potency.

• Platform Leadership: Lead the design, development, and deployment of a unified computational platform for peptide therapeutic discovery. Spearhead the creation of complex workflows and pipelines to enable the selection, design, and optimization of peptide modalities.

• AI/ML for Drug Discovery: In collaboration with our internal AI for Drug Discovery team, apply advanced AI/ML technologies, including protein-ligand co-folding, generative and active learning models, to drive progress in drug discovery with a focus on therapeutic peptide design.

• Team & Project Management: Oversee model and codebase management to support reproducibility and collaboration. Provide strategic direction and present scientific findings to internal and external stakeholders, including wet-lab scientists.

• Data Infrastructure & Informatics: In collaboration with our Computational Sciences Center of Excellence, implement robust, scalable data infrastructure and automated pipelines for the efficient processing, storage, and analysis of large datasets from next-generation sequencing (NGS). Integrate proprietary data from protein crystallography, biomolecular NMR, cryo-EM, and biophysics.

• Cross-Functional Collaboration: Work closely with the Peptide Therapeutics and Discovery Chemistry Departments and collaborate with multidisciplinary teams to integrate computational strategies into peptide hit discovery, hit-to-lead, and lead optimization. Foster a collaborative environment with wet-lab scientists to ensure data-driven workflows. Collaborate with computational scientists across the Drug Discovery organization and in our AI For Drug Discovery group.

Who You Are

• Ph.D. in Computational Chemistry, Bioinformatics, Computer Science, or a related field.

• Minimum of 8 years of relevant experience in industry or a research organization.

• Proven track record of leading successful computational peptide discovery or design projects.

• Experience in AI/ML applications in the peptide space, with a focus on their application for molecular design.

• Deep knowledge of computational chemistry principles and general molecular modeling techniques (e.g., docking, molecular simulation, homology modeling, quantum mechanics, ligand- and structure-based design).

• Proficient in Python or other relevant programming languages.

• Experience with cloud computing platforms and high-performance computing (HPC) environments.

• Excellent communication and presentation skills, with the ability to convey complex technical concepts to diverse audiences.

• Ability to work productively and collaboratively in an interdisciplinary fast-paced team environment.

Preferred 

• Experience related to the application of cheminformatics in peptide library design.

• Experience with non-canonical amino acids and their integration into peptide design.

• Familiarity with computational software such as MOE, Schrodinger, OpenEye, and/or Rosetta.

• A strong track record of publication in leading scientific journals and presentations at major conferences.

Relocation benefits are available for this job posting.

The expected salary range for this position based on the primary location of California is $173,400 to $322,000. Actual pay will be determined based on experience, qualifications, geographic location, and other job-related factors permitted by law. A discretionary annual bonus may be available based o