AI-Driven Ligand Design Specialist

13 hours ago


Lucknow, Uttar Pradesh, India beBeeLigand Full time ₹ 1,00,00,000 - ₹ 2,00,00,000
Job Description:

Our organization is seeking a skilled professional to lead ligand pose prediction workflows using state-of-the-art AI and computational docking tools. This individual will work closely with deep learning specialists to integrate cutting-edge AI tools with their medicinal chemistry and structure-based design expertise.

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  • Lead ligand pose prediction workflows using state-of-the-art AI and computational docking tools
  • 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
  • Apply drug-likeness, ADMET, novelty, and selectivity criteria to prioritize compound candidates
  • Integrate binding mode insights with biological context from our knowledge graph to align compounds with target mechanism-of-action


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