Senior Python Engineer (Cheminformatics / Drug Discovery)

About the role

EPAM is looking for a Senior Python Engineer to join its Life Sciences practice. You will develop advanced software tools that support drug discovery and pharmaceutical research, working at the intersection of chemistry, data science, and machine learning.

Key responsibilities

• Design and develop scalable software solutions for chemical data analysis and drug discovery.
• Build and maintain computational pipelines for processing molecular and experimental datasets.
• Implement algorithms for virtual screening, QSAR/SAR modeling, and molecular descriptor calculation.
• Work with chemical structure representations such as SMILES, molecular graphs, and fingerprints.
• Integrate data from chemical databases like ChEMBL and PubChem.
• Apply machine‑learning techniques to chemical and biological data.
• Collaborate with scientists, researchers, and cross‑functional engineering teams.
• Ensure code quality, scalability, and reproducibility of computational workflows.

Required profile

• Strong Python development experience.
• Proven background in Cheminformatics, Computational Chemistry, or Drug Discovery.
• Experience with QSAR/SAR models, virtual screening, or molecular modeling.
• Understanding of chemical structure representation and similarity search.
• Familiarity with chemical databases such as ChEMBL and PubChem.
• Solid knowledge of data analysis, statistical modeling, and machine‑learning applications in scientific contexts.
• Ability to work in an R&D‑oriented environment.

Required skills

• Python
• RDKit or similar cheminformatics libraries
• Machine Learning frameworks
• Data analysis and statistical modeling
• QSAR/SAR modeling
• Virtual screening techniques
• Molecular descriptor calculation
• Chemical databases (ChEMBL, PubChem)
• Cloud platforms (AWS, Azure, GCP)

What we offer

• Global impact projects for industry leaders.
• Flexible work environment – office or home.
• Opportunities to work abroad up to two months per year.
• Relocation possibilities across 55+ countries.
• Corporate and social events.
• Leadership development, career advising, and well‑being programs.
• Certifications for cloud platforms.
• Unlimited access to internal learning resources and free English classes.
• Medical & family care package, referral bonuses, and additional trust days.