Scientific Director, Computational Chemistry
Neurocrine Biosciences
Summary
Develops and leads innovative computational strategies that accelerate drug discovery across a Research and Development portfolio from early discovery through clinical candidate nomination. Integrates computational approaches including molecular modeling, cheminformatics, molecular dynamics, free energy perturbation, and AI/ML-driven drug design to support data-driven decision-making and the optimization of therapeutics across multiple modalities, including small molecules and biologics.
Job description
About the Role
Develops and leads innovative computational strategies that accelerate drug discovery across a Research and Development portfolio from early discovery through clinical candidate nomination. Integrates computational approaches including molecular modeling, cheminformatics, molecular dynamics, free energy perturbation, and AI/ML-driven drug design to support data-driven decision-making and the optimization of therapeutics across multiple modalities, including small molecules and biologics.
Working within multidisciplinary teams of medicinal chemists, structural biologists, pharmacologists, data scientists, and ADME/Tox representatives, provides molecular-level insight and computational expertise to inform compound design, potency and selectivity optimization, and de-risk design hypotheses. Represents Computational Chemistry across Research and Development functions and seamlessly integrates internal and external technologies, collaborations, and resources to advance Neurocrine's drug discovery strategy.
Supports senior leadership through long-term strategic planning, technology innovation, resource management, and the continuous evolution of computational capabilities. Serves as a mentor and scientific leader, fostering the development of junior scientists and promoting excellence within the computational chemistry function.
Your Contributions (include, but are not limited to)
- Develops, implements, and enforces scientifically sound computational chemistry strategies that support drug discovery programs from target validation through lead optimization and candidate selection
- Leads the application of molecular modeling, structure-based drug design, ligand-based design, and AI/ML approaches to enable compound design and optimization
- Partners closely with medicinal chemistry, structural biology, pharmacology, and data science teams to integrate computational insights into project strategies and decision-making
- Evaluates, interprets, and communicates computational results, proactively providing strategic direction to project teams and senior management on compound design and program progression
- Drives innovation through the evaluation and implementation of emerging computational technologies, including generative chemistry, predictive modeling, and large-scale data analysis
- Establishes and oversees computational workflows, best practices, and reproducible methods to support high-quality and efficient research
- Represents Computational Chemistry across R&D teams and contributes to program strategy, portfolio discussions, and governance forums
- Provides strategic oversight for external collaborations, including academic partnerships, technology vendors, and contract research organizations (CROs)
- Contributes to intellectual property strategy, scientific publications, and external presentations
- Participates in selecting, developing, and evaluating personnel to ensure efficient operation and growth of the team
- Maintains current knowledge of industry trends, emerging technologies, and scientific advancements in computational chemistry and drug discovery
Requirements
- Bachelors in chemistry or related field AND 12+ years of experience applying computational chemistry in a drug discovery setting OR Masters in computational chemistry or related field AND 10+ years of experience OR PhD in computational chemistry, organic chemistry or a related field AND 8+ years of experience
- Proven leadership experience, including managing and developing scientific teams
- Deep expertise in molecular modeling, structure-based drug design, and cheminformatics methods
- Demonstrated experience applying computational approaches to small molecules and/or emerging modalities
- Experience integrating computational chemistry into multidisciplinary drug discovery teams
- Strong track record of scientific achievement, including publications and/or patents
- Experience with AI/ML approaches in drug discovery, including predictive modeling and generative design
- Deep expertise in ligand and structure-based drug design related to small molecules as well as other modalities including peptides, biologics and targeted protein degradation
- Familiarity with CNS drug discovery or neuroscience-focused research
- Experience working with cloud computing and high-performance computing environments including programming computational workflows in Knime or equivalent
- Expertise with industry-standard computational chemistry platforms (e.g., Schrödinger, OpenEye, MOE, or similar)
- Demonstrated ability to influence strategy across multiple functions and organizational levels
- Proven leadership skills, including influencing across many levels of the organization
Benefits
- 401(k) Matching
- Paid Vacation
- Paid Holidays
- Paid Personal Days
- Paid Caregiver Leave
- Paid Parental Leave
- Paid Medical Leave
- Medical Insurance
- Prescription Drug Coverage
- Dental Insurance
- Vision Insurance
- Annual Bonus
- Equity Long-Term Incentive
Company overview
Neurocrine Biosciences is a leading neuroscience-focused biopharmaceutical company founded in 1992 and headquartered in San Diego, California. The company specializes in discovering and developing life-changing treatments for patients with under-addressed neurological, neuroendocrine, and neuropsychiatric disorders. Neurocrine's diverse portfolio includes FDA-approved treatments for tardive dyskinesia, chorea associated with Huntington's disease, classic congenital adrenal hyperplasia, endometriosis, and uterine fibroids. Their flagship product, INGREZZA (valbenazine), was the first FDA-approved treatment for adults with tardive dyskinesia. The company maintains a robust pipeline with multiple compounds in mid- to late-phase clinical development across core therapeutic areas, including Parkinson's disease, Tourette syndrome, and major depressive disorder. Neurocrine operates with a purpose to relieve suffering for people with great needs, applying unique insights into neuroscience and the interconnections between brain and body systems to treat complex conditions. The company is publicly traded on NASDAQ under the symbol NBIX and has established strategic collaborations with major pharmaceutical partners including AbbVie.