Computational Molecular Design Data Science Jobs

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 to ensure effective achievement of scientific and operational objectives. Serves as a mentor and scientific leader, fostering the development of junior scientists and promoting excellence within the computational chemistry function.

• 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
• Other tasks as assigned

• Bachelors in chemistry or related field AND 12+ years of experience applying computational chemistry in a drug discovery setting
• Masters in computational chemistry or related field AND 10+ years of experience applying computational chemistry in a drug discovery setting
• PhD in computational chemistry, organic chemistry or a related field AND 8+ years of experience applying computational chemistry in a drug discovery setting
• Proven leadership experience, including managing and developing scientific teams
• Applies understanding of the team's place in the larger organization, and discusses changes, progress, and issues as they relate to other areas
• Ability to meet multiple deadlines across a variety of projects/programs, with a high degree of accuracy and efficiency
• 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
• Demonstrates strategy development and implementation within areas of responsibility
• Possesses expert knowledge of own function and broad knowledge of multiple functions and impact on business
• Proven leadership skills, including influencing across many levels of the organization
• Maintains broad knowledge of scientific principles and theories and possesses intellectual mastery of multiple scientific areas

• The annual base salary we reasonably expect to pay is $218,200.00–$298,000.00. Individual pay decisions depend on various factors, such as primary work location, complexity and responsibility of role, job duties/requirements, and relevant experience and skills.
• In addition, this position offers an annual bonus with a target of 35% of the earned base salary and eligibility to participate in our equity based long‑term incentive program.
• Benefits offered include a retirement savings plan (with company match), paid vacation, holiday and personal days, paid caregiver/parental and medical leave, and health benefits including medical, prescription drug, dental and vision coverage in accordance with the terms and conditions of the applicable plans.

Neurocrine Biosciences is an EEO/Disability/Vets employer. We are committed to building a workplace of belonging, respect, and empowerment, and we recognize there are a variety of ways to meet our requirements. We are looking for the best candidate for the job and encourage you to apply even if your experience or qualifications don’t line up to exactly what we have outlined in the job description.