Advisor, Computational Chemistry

JRNLClub; Bengaluru; On-site; INR 2,500,000 - 6,000,000; Full time

Job summary

Lilly Bengaluru, part of the PR&D team, seeks a computational chemist to design and apply AI/ML tools for synthetic molecule design. You will work with chemists, data scientists, and IT to advance modeling platforms that support clinical and commercial programs.

The role emphasizes retrosynthesis, QM modeling, and data-driven decision making, with collaboration across global teams and limited travel.

Qualifications

• Ph.D. in Organic Chemistry with industry or postdoc computational chemistry exposure.
• Experience applying ML to chemical reaction mechanisms and QM methods.
• Proficiency in Python and cheminformatics/ML libraries.

Responsibilities

• Lead retrosynthesis AI/ML and reaction-prediction for route design.
• Integrate QM models to support synthetic molecule design.
• Develop mechanistic knowledge for CM&C control strategies.
• Help build data chemistry platforms and databases.
• Collaborate with chemists, engineers, and data scientists.
• Evaluate new methods and promote adoption in PR&D.

Skills

AI/ML tooling

Python programming

Retrosynthesis

QM modeling

Data platforms

Education

Ph.D. in Organic Chemistry

Tools

ASKCOS

Synthia

Reaxys

Gaussian

Schrodinger

Psi4

Job description

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.

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 the United States, in Indianapolis, Indiana since 1876, 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 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.

Position Overview

The Product Research and Development (PR&D) 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, since 2016, 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 PR&D team that works closely with the PR&D team in the USA in enabling the delivery of Lilly’s portfolio.

Individually, the Computational Chemist:

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.

Key Responsibilities

• 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 CM&C 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 PR&D.

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

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

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 does not discriminate on the basis of age, race, color, religion, gender, sexual orientation, gender identity, gender expression, national origin, protected veteran status, disability or any other legally protected status.

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