AI-Driven Medicinal Chemist

2 days ago

Thiruvananthapuram, Kerala, India beBeeMedicinalChemist Full time ₹ 1,80,00,000 - ₹ 2,50,00,000

As a key member of our AI-driven drug discovery team, you will play a pivotal role in harnessing the power of artificial intelligence to revolutionize structural modeling and generative design.

About the Role

We are seeking an experienced medicinal chemist to lead ligand pose prediction workflows, leveraging cutting-edge AI tools and computational docking techniques to optimize compound candidates.

This strategic role involves close collaboration with deep learning specialists to integrate biological and chemical insights, ensuring the most promising designs progress through our pipeline.

Key Responsibilities:
  • Design and implement AI-driven workflows for ligand pose prediction using state-of-the-art tools and algorithms.
  • Evaluate protein-ligand binding interactions for fit, contact quality, and structural plausibility, providing critical feedback to inform model optimization.
  • Collaborate with AI/deep learning engineers to develop and refine de novo molecular generation strategies, prioritizing novel compounds with optimal properties.
  • Apply rigorous drug-likeness, ADMET, novelty, and selectivity criteria to identify top candidate compounds for synthesis and in-vitro testing.
  • Integrate binding mode insights with Pattern's Agentix Knowledge Graph, enhancing our understanding of protein-ligand interactions and informing future design iterations.
  • Generate actionable compound selection lists for partner synthesis and in-vitro testing, driving progress towards our therapeutic goals.

In this role, you will contribute to a dynamic feedback loop, incorporating experimental assay data into ongoing model optimization and refining our approach through continuous iteration and improvement.

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