Full Time Computational Structural Biology Jobs (NOW HIRING)

At Lilly, we unite caring with discovery to make life better for people around the world. We are a global healthcare leader headquartered in Indianapolis, Indiana. Our employees around the world work to discover and bring life-changing medicines to those who need them, improve the understanding and management of disease, and give back to our communities through philanthropy and volunteerism. We give our best effort to our work, and we put people first. We're looking for people who are determined to make life better for people around the world.

Position: Associate Vice President of Methods4Insight, Data Foundry

Reports to: Associate Vice President of Data Foundry, Discovery Technology and Platforms, LSMD

Overview:

At Lilly, we serve an extraordinary purpose. We make a difference for people around the globe by discovering, developing and delivering medicines that help them live longer, healthier, more active lives. Not only do we deliver breakthrough medications, but you also can count on us to develop creative solutions to support communities through philanthropy and volunteerism.

Lilly Small Molecule Discovery is an organization purpose-built to create molecules that make life better for people. We focus on using cutting edge science to unlock new approaches that can treat people suffering from diseases with poor treatment options. We continually challenge ourselves to deliver molecules that can provide breakthrough efficacy with the highest possible safety margins. We are dedicated to optimizing our mindset, technology, and processes for faster, more nimble execution. Our success is built on a culture that empowers innovative problem solving through open collaboration and individual accountability.

Discovery Technology and Platforms is a newly established function within this organization. Its mission is to accelerate molecule discovery by building highly optimized foundational platforms, streamlining lab operations through advanced technologies and data connectivity, and intentionally investing in novel technologies and capabilities.

About Data Foundry:

Data Foundry is a multidisciplinary team dedicated to enabling and accelerating molecule discovery through scalable and reproducible data generation, fueled by advanced scientific computing, informatics, and automation solutions. Data Foundry operates through four integrated pillars:

Architecture4Insight (data infrastructure and scientific software),

Methods4Insight (analytical and computational methods),

Scale4Insight (lab automation and agentic workflows), and

Preparedness4Insight (data governance and readiness). Together, these pillars empower every Lilly scientist to make optimal decisions by providing seamless access to data, insights, and AI-driven capabilities at scale.

Position Summary:

The Head of Methods4Insight will lead the analytical methods and computational science pillar within Data Foundry, directing a team of domain experts spanning cheminformatics, computational structural biology, statistical modeling, and AI/ML. This leader will ensure Lilly has access to the most advanced analytical approaches across all domains critical to molecule discovery, serving both human scientists and autonomous AI agents.

This role combines deep technical breadth with strategic vision. You will maintain awareness of the state-of-the-art across multiple analytical domains-from physics-based molecular modeling to generative AI-and make informed decisions about when to adopt external methods, when to develop novel approaches, and when classical methods outperform sophisticated ones. You will partner with Architecture4Insight to ensure analytical methods are deployed on robust, scalable infrastructure, with Scale4Insight to integrate methods into real-time experimental workflows, and with Preparedness4Insight to embed data quality and governance standards into analytical pipelines by design.

The ideal candidate is a recognized thought leader in computational methods for drug discovery who demonstrates excellent judgment in method selection and application, and has a proven track record delivering analytical insights that accelerate discoveries and improve decisions.

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.

Basic Requirements:

• 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.

Additional Preferences:

• 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.

Additional Information:

Physical Demands/Travel:

The physical demands of this job are consistent with an office environment. This position will require travel.

The physical demands here are representative of those that must be met by an employee to successfully perform the essential functions of this job.

Work Environment:

This position's work environment is in an office.

The work environment characteristics described here are representative of those an employee encounters while performing the essential functions of this job.

*To perform this job successfully, an individual must be able to perform the role and responsibilities satisfactorily. The requirements listed above are representative of the knowledge, skill, and/or ability required. Reasonable accommodations may be made to enable individuals with disabilities to perform the essential functions.

Lilly is dedicated to helping individuals with disabilities to actively engage in the workforce, ensuring equal opportunities when vying for positions. If you require accommodation to submit a resume for a position at Lilly, please complete the accommodation request form (https://careers.lilly.com/us/en/workplace-accommodation) for further assistance. Please note this is for individuals to request an accommodation as part of the application process and any other correspondence will not receive a response.

Lilly is proud to be an EEO Employer and does not discriminate on the basis of age, race, color, religion, gender identity, sex, gender expression, sexual orientation, genetic information, ancestry, national origin, protected veteran status, disability, or any other legally protected status.

Our employee resource groups (ERGs) offer strong support networks for their members and are open to all employees. Our current groups include: Africa, Middle East, Central Asia Network, Black Employees at Lilly, Chinese Culture Network, Japanese International Leadership Network (JILN), Lilly India Network, Organization of Latinx at Lilly (OLA), PRIDE (LGBTQ+ Allies), Veterans Leadership Network (VLN), Women's Initiative for Leading at Lilly (WILL), enAble (for people with disabilities). Learn more about all of our groups.

Actual compensation will depend on a candidate's education, experience, skills, and geographic location. The anticipated wage for this position is

Full-time equivalent employees also will be eligible for a company bonus (depending, in part, on company and individual performance). In addition, Lilly offers a comprehensive benefit program to eligible employees, including eligibility to participate in a company-sponsored 401(k); pension; vacation benefits; eligibility for medical, dental, vision and prescription drug benefits; flexible benefits (e.g., healthcare and/or dependent day care flexible spending accounts); life insurance and death benefits; certain time off and leave of absence benefits; and well-being benefits (e.g., employee assistance program, fitness benefits, and employee clubs and activities).Lilly reserves the right to amend, modify, or terminate its compensation and benefit programs in its sole discretion and Lilly's compensation practices and guidelines will apply regarding the details of any promotion or transfer of Lilly employees.

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