Molecular Design Strategist

2 weeks ago

Surat, Gujarat, India beBeeDiscovery Full time ₹ 17,34,000 - ₹ 21,30,000
AI-Guided Small-Molecule Discovery Lead

We are seeking a highly skilled professional to lead our AI-guided small-molecule discovery efforts.

This individual will guide the development of novel therapeutics by integrating cutting-edge AI tools with medicinal chemistry expertise.

About the Role

In this strategic, non-lab role, you will bridge AI outputs with biological and chemical insight to ensure the most promising designs move forward.

You will work closely with deep learning specialists to combine AI-driven approaches with your expertise in structure-based drug design.

Key Responsibilities
  • 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.
  • 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 (or MSc + 3+ years of relevant experience).
  • 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.
  • Ability to work with predicted protein structures and assess binding pockets.
Benefits

You will 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 vast chemical possibilities.

Your expertise will directly shape the quality and novelty of our candidate compounds, accelerating the path from target to therapy.

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