Advisor, Computational Chemistry

Eli Lilly And Company; Bengaluru; Presencial; INR 1.500.000 - 2.700.000; Jornada completa

Descripción de la vacante

Eli Lilly And Company in Bengaluru, India seeks a highly skilled computational chemist to develop AI/ML models for drug discovery and CMC workflows. You will work with chemists, engineers, data scientists, and IT to advance predictive tools and retrosynthesis capabilities.

PhD in Organic Chemistry or related field and strong Python/ML experience are essential. This role requires collaboration across time zones and limited travel.

Formación

• Ph.D. in Organic Chemistry or related with relevant industry/postdoc experience in computational chemistry.
• Substantial computational modeling expertise with publications or tool development.
• Experience applying ML to chemical reaction mechanisms and automated TS prediction.

Responsabilidades

• Designs and applies computational models and AI/ML tools for drug substance and product development.
• Lead retrosynthesis AI/ML and reaction-prediction efforts for route design.
• Collaborate with chemists, engineers, data scientists and IT teams.
• Develop and deploy data chemistry platforms and databases for metrics.
• Assess routes for design risk and support CMC control strategy.
• Advise on QM concepts, thermodynamics, and transitions state analysis.

Conocimientos

Python

UNIX/Linux

ML frameworks

Communication

Collaboration

QM concepts

Educación

Ph.D. in Organic Chemistry

Herramientas

Gaussian

Schrödinger

Psi4

Descripción del empleo

Job Summary

At Lilly, the work is demanding because patients are waiting. We unite caring with discovery to help make life better for people around the world, knowing that every decision, every detail, and every day matters. Headquartered in Indianapolis, Indiana, our over 50,000 employees around the globe take on complex challenges to discover and deliver life‑changing medicines, strengthen how health is understood and managed, and support the communities we serve. This is hard, urgent, selfless work-but it's work worth doing. If you're driven by purpose and ready to bring your best to work that truly matters for patients, we invite you to join us.

The Product Research and Development (PRD) organization strives to develop and deliver quality medicines to patients. The portfolio consists of development and commercialization of insulins, small molecules, monoclonal antibodies, novel therapeutic proteins, peptides, oligonucleotide therapies, vaccines, and gene therapy systems. This organization is a multidisciplinary group that works collaboratively with therapeutic business units and manufacturing to deliver the incredibly exciting Lilly clinical portfolio to patients around the world.

The Lilly Bengaluru site located in Bengaluru, India, is a strategic investment made by Lilly to attract top talent from the vibrant academic and professional environment in India and deploy them to develop and enable critical capabilities for Lilly. The Lilly Bengaluru in India houses a PRD team that works closely with the PRD team in the USA in enabling the delivery of Lilly's portfolio.

Responsibilities

• Designs, develops, and applies new, customized computational models/tools, AI/ML tools, where necessary and available, and applies on commercial computer modeling software or on open‑source systems.
• Contributes to research projects and programs focused on development of specific synthetic molecule drug substance and drug product for clinical and commercial use.
• Promotes general research and development effectiveness and productivity enhancement through application of computer modeling
• Contributes to the advancement and overall knowledge of computer modeling within Product Research and Development and adopt matrix working environment.
• Work may be conducted independently, or more frequently, as part of a product development team consisting of scientists with Chemists, Engineers, Data Sciences, and IT teams.
• Lead retrosynthesis AI/ML and reaction‑prediction efforts for synthetic molecule route design and development, applying tools such as ASKCOS, Synthia, Reaxys to translate outputs into route and risk decisions.
• Understand, execute and integrate retrosynthesis AI/ML models and quantum mechanical (QM) models to synthetic molecules
• Develop molecular level mechanistic knowledge to support CMC control strategy.
• Help create and deploy data chemistry platforms and databases with regards to synthetic metrics that help drive and inform business decisions
• Understand and apply QM concepts, reaction thermodynamics, transition state analysis, product/impurity prediction, collaborate effectively with chemists and chemical engineers.
• Assess synthetic routes for design and process risk, prioritizing where risk concentrates before experimental work begins, in collaboration with lab chemists and engineers.
• Contribute to advancing internal predictive tools. Identify gaps, evaluate new methods, drive adoption within PRD.

Education Requirements

Ph.D. in Organic Chemistry or Chemistry with 1‑3 years of research and development in industry or postdoctoral experience in computational chemistry applied to pharmaceutical molecules, materials, or chemical applications.

Position Requirements

• Substantial computational modeling expertise and demonstrated through publications and/or development of computational modeling tools.
• Familiarity in applying a machine learning framework for chemical reaction mechanism predictions and automated transition state prediction tools.
• Working fluency in Python and standard cheminformatics/ML libraries and experience in using LLM and agentic tooling to accelerate the work.
• Experience with QM frameworks (DFT, TS analysis) and machine learning interatomic potentials (MLIPs), and awareness of common software (Gaussian, Schrodinger, Psi4, etc.) and automate computational workflows.
• Working with modeling and AI/ML tools in UNIX/Linux and HPC environments.
• Strong communicator. Works fluidly between bench chemists and computational and data scientists without either side needing a translator.
• Excellent communication, presentation and documentation skills are required.
• Experience working in multidisciplinary teams spanning Chemists, Engineers, Data Sciences, and IT teams.

Additional Information

• Location: Bengaluru, India.
• Limited international travel (0-10%) will be required
• Work hours flexibility to accommodate collaboration across multiple time zones

Disclaimer: This job posting has been aggregated from external source. Role details, content, and availability are subject to change. Applicants are advised to confirm the latest information directly on the company website before applying.