Current jobs related to Ligand Specialist - Pune, Maharashtra - beBeeDesign

Our organization is seeking a highly skilled Ligand Design Expert to lead our ligand pose prediction workflows using state-of-the-art AI and computational docking tools. This individual will evaluate protein–ligand binding interactions for fit, contact quality, and structural plausibility.

This role involves collaborating with AI/deep learning engineers to refine de novo molecular generation strategies using models such as REINVENT, Pocket2Mol, and diffusion-based 3D generators. The Ligand Design Expert will apply drug-likeness, ADMET, novelty, and selectivity criteria to prioritize compound candidates.

The selected candidate will integrate binding mode insights with biological context from Pattern's Agentix Knowledge Graph to align compounds with target mechanism-of-action. They will generate clear, actionable compound selection lists for partner synthesis and in-vitro testing.

This is a strategic, non-lab role that requires the ability to work with predicted protein structures (AlphaFold/OpenFold) and assess binding pockets. Experience applying drug-likeness rules and property-based filtering in lead prioritization is essential.

• 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.

This position offers the opportunity to join 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.

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