Small Molecule Discovery Expert

1 week ago

Bellary, Karnataka, India beBeeDesign Full time ₹ 14,52,000 - ₹ 23,36,000
Design and Pose Prediction Specialist

The Role: Pattern is building a next-generation AI-driven drug discovery platform that combines cutting-edge structural modeling, generative design, and reinforcement learning agents to explore the vast chemical space for novel small-molecule therapeutics.

This is a strategic non-lab role focusing on bridging AI outputs with biological and chemical insight.

  • 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.
  • Apply drug-likeness, ADMET, novelty, and selectivity criteria to prioritize compound candidates.
  • Integrate binding mode insights with biological context from Pattern's Agentix Knowledge Graph to align compounds with target mechanism-of-action.
  • Generate clear, actionable compound selection lists for partner synthesis and in-vitro testing.

Required Skills and Qualifications:

  • PhD or Masters in Medicinal Chemistry, Chemical Biology, Computational Chemistry, or related discipline.
  • Proven experience in structure-based drug design and ligand pose evaluation.
  • Strong working knowledge of protein-ligand binding principles (H-bonds, hydrophobic contacts, electrostatics, shape complementarity).
  • Familiarity with AI/ML-based molecular design platforms.

Benefits:

You'll be joining at the frontier of AI-guided drug discovery, working side-by-side with deep learning experts to build a platform capable of efficiently searching through 10^60 chemical possibilities.

Job Requirements:

  • Excellent communication skills and ability to work cross-functionally with AI engineers, biologists, and medicinal chemists.

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