Scientific Director, Computational Chemistry
Neurocrine Biosciences
August 15, 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 from early discovery through clinical candidate nomination. Integrates molecular modeling, cheminformatics, molecular dynamics, free energy perturbation, and AI/ML-driven drug design to support data-driven decisions across small molecules and biologics. Provides molecular-level insight within multidisciplinary teams to inform compound design, potency/selectivity optimization, and de-risking of design hypotheses. Represents Computational Chemistry across R&D and mentors junior scientists.
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/ligand-based design, and AI/ML approaches for compound design/optimization
- Partners with medicinal chemistry, structural biology, pharmacology, and data science teams
- Evaluates/interprets/communicates computational results to project teams and senior management
- Drives innovation (generative chemistry, predictive modeling, large-scale data analysis)
- Establishes reproducible computational workflows and best practices
- Oversees external collaborations; supports IP strategy, publications, and presentations; selects/develops personnel
Requirements
- B.S. in chemistry or related field + 12+ years; or M.S. + 10+ years; or PhD + 8+ years applying computational chemistry in drug discovery
- Proven leadership; deep expertise in molecular modeling, structure-based drug design, cheminformatics
- Experience with AI/ML (predictive modeling, generative design) and emerging modalities
- Expertise in ligand/structure-based design (including peptides/biologics/targeted protein degradation); familiarity with CNS/neuroscience
- Cloud/HPC experience; Knime or equivalent; Schrödinger/OpenEye/MOE or similar platforms
- Strong scientific and cross-functional strategy influence (publications/patents preferred)
Benefits
- Retirement savings plan (with company match), paid vacation/holidays/personal days, caregiver/parental and medical leave, and medical/prescription/dental/vision coverage
- Annual bonus (target 35%) and eligibility for equity long-term incentive program
Develops and leads innovative computational strategies that accelerate drug discovery from early discovery through clinical candidate nomination. Integrates molecular modeling, cheminformatics, molecular dynamics, free energy perturbation, and AI/ML-driven drug design to support data-driven decisions across small molecules and biologics. Provides molecular-level insight within multidisciplinary teams to inform compound design, potency/selectivity optimization, and de-risking of design hypotheses. Represents Computational Chemistry across R&D and mentors junior scientists.
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/ligand-based design, and AI/ML approaches for compound design/optimization
- Partners with medicinal chemistry, structural biology, pharmacology, and data science teams
- Evaluates/interprets/communicates computational results to project teams and senior management
- Drives innovation (generative chemistry, predictive modeling, large-scale data analysis)
- Establishes reproducible computational workflows and best practices
- Oversees external collaborations; supports IP strategy, publications, and presentations; selects/develops personnel
Requirements
- B.S. in chemistry or related field + 12+ years; or M.S. + 10+ years; or PhD + 8+ years applying computational chemistry in drug discovery
- Proven leadership; deep expertise in molecular modeling, structure-based drug design, cheminformatics
- Experience with AI/ML (predictive modeling, generative design) and emerging modalities
- Expertise in ligand/structure-based design (including peptides/biologics/targeted protein degradation); familiarity with CNS/neuroscience
- Cloud/HPC experience; Knime or equivalent; Schrödinger/OpenEye/MOE or similar platforms
- Strong scientific and cross-functional strategy influence (publications/patents preferred)
Benefits
- Retirement savings plan (with company match), paid vacation/holidays/personal days, caregiver/parental and medical leave, and medical/prescription/dental/vision coverage
- Annual bonus (target 35%) and eligibility for equity long-term incentive program