AI-Driven Ligand Design Specialist

2 weeks ago

Pushkar, Rajasthan, India beBeeLigandDesign Full time ₹ 15,00,000 - ₹ 25,00,000
About the Ligand Design Position

We are seeking a skilled professional to lead our ligand design and pose prediction efforts. Our team is working on developing an AI-driven drug discovery platform that combines structural modeling, generative design, and reinforcement learning agents to explore novel small-molecule therapeutics.

This role requires strong expertise in structure-based drug design and ligand pose evaluation. The successful candidate will guide de novo small-molecule exploration, interpret protein–ligand binding predictions, and prioritize compounds for synthesis/testing.

  • Lead ligand pose prediction workflows using state-of-the-art AI and computational docking tools (e.g., DiffDock, EquiBind, Glide, GOLD).
  • Evaluate protein–ligand binding interactions for fit, contact quality, and structural plausibility.
  • Collaborate with AI/deep learning engineers to refine de novo molecular generation strategies using models such as REINVENT, Pocket2Mol, and diffusion-based 3D generators.

The ideal candidate will have a PhD or Master's degree in Medicinal Chemistry, Chemical Biology, Computational Chemistry, or a related field, and a strong working knowledge of protein–ligand binding principles.

Key Responsibilities:

  • Develop and implement advanced algorithms for ligand pose prediction and optimization.
  • Analyze and interpret results from AI-powered tools to inform compound design and selection.
  • Collaborate with cross-functional teams to integrate ligand design into the broader drug discovery process.

Requirements:

  • PhD or Master's degree in relevant field.
  • Proven experience in structure-based drug design and ligand pose evaluation.
  • Strong working knowledge of protein–ligand binding principles.

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