Molecular Docking Jobs (NOW HIRING)

Job Summary:
Eli Lilly and Company is a global healthcare leader headquartered in Indianapolis, Indiana, dedicated to making life better for people around the world. The Head of Methods4Insight will lead the analytical methods and computational science pillar within Data Foundry, directing a team of experts to ensure access to advanced analytical approaches critical to molecule discovery.
Responsibilities:
• Serve as the strategic leader for analytical methods across Data Foundry, maintaining deep awareness of cutting-edge approaches in cheminformatics, computational structural biology, statistical modeling, mathematical physics, and AI/ML, and establishing Methods4Insight as the authoritative source for guidance on analytical approaches to discovery challenges.
• Build and maintain a portfolio of analytical capabilities spanning classical methods to cutting-edge AI—including QSAR/QSPR modeling, molecular docking, free energy calculations, molecular dynamics, Bayesian experimental design, active learning, deep learning, and generative models—ensuring the right approach is matched to each scientific question.
• Make strategic build-versus-buy-versus-adopt decisions for analytical capabilities, balancing speed of adoption with need for customization, and collaborating with leading analytical teams across Lilly to ensure best practices are shared.
• Proactively identify strategic “data deserts”—areas where Lilly lacks sufficient data to answer critical questions—and develop strategies to fill these gaps through targeted in silico modeling or high-throughput experimental data generation, prioritized by scientific impact and strategic value.
• Establish rigorous frameworks for evaluating and validating analytical methods, including prospective validation protocols and impact metrics that demonstrate decisions influenced, timelines accelerated, and experimental success rates improved.
• Collaborate closely with the Frontier AI group to ensure analytical methods are designed as “agent-ready” capabilities with well-defined APIs, structured inputs/outputs, error handling, and uncertainty quantification for use by autonomous AI agents.
• Collaborate closely with Architecture4Insight, Scale4Insight, and Preparedness4Insight to ensure Methods4Insight analytical capabilities are fully integrated across all Data Foundry pillars and the broader discovery ecosystem.
• Build and lead a team of domain experts, each recognized as a thought leader in their analytical specialty, fostering a culture of intellectual curiosity, continuous learning, and innovation.
• Champion a culture of scientific rigor, reproducibility, and continuous improvement across all analytical workflows.
Qualifications:
Required:
• Ph.D. in Cheminformatics, Computational Biology, Biophysics, Applied Mathematics, Computer Science, Statistics, or related quantitative field with strong application to drug discovery.
• 15+ years of experience developing, evaluating, and deploying analytical methods for drug discovery, with significant pharmaceutical or biotechnology industry experience.
Preferred:
• Deep expertise in at least one analytical domains with broad understanding across all domains relevant to drug discovery.
• Deep understanding of statistical foundations underlying both classical and modern ML methods.
• Demonstrated thought leadership through publications, conference presentations, or other recognition as a domain expert.
• Demonstrated success leading multidisciplinary computational teams in a matrixed, global organization.
• Breadth across multiple computational disciplines demonstrating versatility and ability to integrate approaches.
• Experience evaluating and adopting external methods, tools, and platforms—demonstrating ability to critically assess new approaches.
• Strong communication and collaboration skills across scientific, technical, and executive stakeholders.
• Track record of driving innovation in analytical methods and enabling new scientific capabilities.
• Passion for mentoring and empowering teams in a fast-paced, mission-driven environment.
Company:
We're a medicine company turning science into healing to make life better for people around the world. Founded in 1876, the company is headquartered in Indianapolis, USA, with a team of 10001+ employees. The company is currently Late Stage.