Specialist - Computational Chemistry & AI ML

2 days ago

Bengaluru, Karnataka, India Aurigene Pharmaceutical Services Limited Full time

This role offers the opportunity to apply cutting-edge AI/ML methodologies to accelerate the identification, design, and optimization of novel therapeutics, working at the interface of computational science, medicinal chemistry, and biology.

Key Responsibilities

  • AI-Driven Drug Discovery: Develop, validate, and deploy state-of-the-art ML models (incl. de novo design, virtual screening, ADMET modeling, and hit-to-lead optimization).
  • Scientific Integration: Collaborate with medicinal chemists, biologists, and computational scientists to incorporate AI-derived insights into discovery workflows.
  • Platform Development: Architect and maintain AI/ML infrastructure to enable efficient data analysis and hypothesis generation.
  • Research & Innovation: Monitor advancements in AI/ML for drug discovery, contribute to proprietary methods, and support intellectual property generation.
  • Data Translation: Analyze complex datasets and present actionable recommendations to multidisciplinary teams.

Required Qualifications

  • Education: Ph.D. in Computational/Medicinal Chemistry, Bio/Cheminformatics, AI/ML, or related discipline, with 3–6 years post-doctoral or industry experience.
  • Technical Skills:
  • Expertise in deep learning architectures (CNNs, RNNs, Transformers)
  • Proficiency in Python and ML frameworks (TensorFlow, PyTorch)
  • Experience with both structure-based and ligand-based drug discovery approaches
  • Mindset: Strong interest in agentic AI — autonomous, goal-driven systems for scientific discovery.
  • Soft Skills: Excellent communication, problem-solving, and cross-functional collaboration abilities.

Why Join Us?

At Aurigene, you will work on high-impact scientific programs, leveraging advanced computational tools to shorten the drug discovery timeline and improve success rates. You will be part of a collaborative, innovation-driven environment where science meets technology to create real-world health impact.

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