Scientific Director, Computational Chemistry
Neurocrine Biosciences
July 02, 2026
Remote friendly (San Diego, CA)
United States
Clinical Research and Development
About The Role
Develops and leads innovative computational strategies that accelerate drug discovery across early discovery through clinical candidate nomination. Integrates molecular modeling, cheminformatics, molecular dynamics, free energy perturbation, and AI/ML-driven drug design to optimize therapeutics across small molecules and biologics. Provides molecular-level insight to inform compound design, potency/selectivity optimization, and de-risking hypotheses; partners with multidisciplinary teams and supports senior leadership, technology innovation, and mentoring.
Your Contributions (include, But Are Not Limited To)
- Develops, implements, and enforces computational chemistry strategies from target validation through lead optimization and candidate selection
- Leads molecular modeling, structure-based drug design, ligand-based design, and AI/ML approaches for compound design/optimization
- Partners with medicinal chemistry, structural biology, pharmacology, and data science to integrate insights into project decisions
- Evaluates, interprets, and communicates computational results to project teams and senior management
- Drives innovation with generative chemistry, predictive modeling, and large-scale data analysis
- Establishes computational workflows, best practices, and reproducible methods
- Represents Computational Chemistry across R&D; contributes to strategy/portfolio/governance
- Oversees external collaborations (academia, vendors, CROs)
- Contributes to IP strategy, publications, and external presentations
- Selects/develops personnel; maintains knowledge of industry trends
- Other tasks as assigned
Requirements
- Bachelors in chemistry or related field AND 12+ years experience in computational chemistry drug discovery
OR Masters AND 10+ years
OR PhD AND 8+ years
- Proven leadership/managing scientific teams
- Deep expertise: molecular modeling, structure-based drug design, cheminformatics
- Experience applying computational approaches to small molecules and/or emerging modalities; integrates into multidisciplinary teams
- Strong scientific achievement (publications/patents)
- AI/ML experience (predictive modeling, generative design)
- Expertise in ligand/structure-based design for small molecules and other modalities (peptides, biologics, targeted protein degradation)
- Familiarity with CNS/neuroscience drug discovery
- HPC/cloud + programming workflows (Knime or equivalent)
- Industry platforms (e.g., Schrödinger, OpenEye, MOE)
- Ability to influence strategy across functions/levels
Benefits
- Annual base salary: $218,200.00–$298,000.00; annual bonus (target 35%); equity long-term incentive eligibility; retirement match, paid vacation/holidays/personal days, caregiver/parental and medical leave, and medical/prescription/dental/vision coverage.
Application instructions
- Not provided in the text.
Develops and leads innovative computational strategies that accelerate drug discovery across early discovery through clinical candidate nomination. Integrates molecular modeling, cheminformatics, molecular dynamics, free energy perturbation, and AI/ML-driven drug design to optimize therapeutics across small molecules and biologics. Provides molecular-level insight to inform compound design, potency/selectivity optimization, and de-risking hypotheses; partners with multidisciplinary teams and supports senior leadership, technology innovation, and mentoring.
Your Contributions (include, But Are Not Limited To)
- Develops, implements, and enforces computational chemistry strategies from target validation through lead optimization and candidate selection
- Leads molecular modeling, structure-based drug design, ligand-based design, and AI/ML approaches for compound design/optimization
- Partners with medicinal chemistry, structural biology, pharmacology, and data science to integrate insights into project decisions
- Evaluates, interprets, and communicates computational results to project teams and senior management
- Drives innovation with generative chemistry, predictive modeling, and large-scale data analysis
- Establishes computational workflows, best practices, and reproducible methods
- Represents Computational Chemistry across R&D; contributes to strategy/portfolio/governance
- Oversees external collaborations (academia, vendors, CROs)
- Contributes to IP strategy, publications, and external presentations
- Selects/develops personnel; maintains knowledge of industry trends
- Other tasks as assigned
Requirements
- Bachelors in chemistry or related field AND 12+ years experience in computational chemistry drug discovery
OR Masters AND 10+ years
OR PhD AND 8+ years
- Proven leadership/managing scientific teams
- Deep expertise: molecular modeling, structure-based drug design, cheminformatics
- Experience applying computational approaches to small molecules and/or emerging modalities; integrates into multidisciplinary teams
- Strong scientific achievement (publications/patents)
- AI/ML experience (predictive modeling, generative design)
- Expertise in ligand/structure-based design for small molecules and other modalities (peptides, biologics, targeted protein degradation)
- Familiarity with CNS/neuroscience drug discovery
- HPC/cloud + programming workflows (Knime or equivalent)
- Industry platforms (e.g., Schrödinger, OpenEye, MOE)
- Ability to influence strategy across functions/levels
Benefits
- Annual base salary: $218,200.00–$298,000.00; annual bonus (target 35%); equity long-term incentive eligibility; retirement match, paid vacation/holidays/personal days, caregiver/parental and medical leave, and medical/prescription/dental/vision coverage.
Application instructions
- Not provided in the text.