Structural Modeling Specialist

2 days ago

Mysore, Karnataka, India beBeeStructure Full time ₹ 1,50,00,000 - ₹ 3,00,00,000
Structural Modeling Specialist

About the Position

We are seeking a highly skilled Structural Modeling Specialist to join our cross-functional team and contribute to the development of a next-generation AI-driven drug discovery platform.

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

This role requires a deep understanding of protein–ligand binding principles, including H-bonds, hydrophobic contacts, electrostatics, and shape complementarity.

The successful candidate will work closely with cross-functional teams to prioritize compound candidates and ensure their alignment with target mechanism-of-action.

Key qualifications include a PhD or Masters in Medicinal Chemistry, Chemical Biology, Computational Chemistry, or related discipline, as well as proven experience in structure-based drug design and ligand pose evaluation.

Familiarity with AI/ML-based molecular design platforms, pharmacophore modeling, and pocket geometry analysis are highly desirable.

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

We are seeking an expert in medicinal chemistry and structure-based design who can collaborate with deep learning specialists to combine cutting-edge AI tools with your expertise.

To succeed in this role, you should have excellent communication skills, be able to work independently and collaboratively as part of a multidisciplinary team, and possess a strong passion for advancing the field of medicinal chemistry.

In return, you will be part of a dynamic and innovative team, working on cutting-edge projects that aim to revolutionize the drug discovery process.

You will also have access to ongoing training and professional development opportunities to help you stay up-to-date with the latest advancements in the field.

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