Senior Computational Chemist: AI-Driven Drug Design

Aqemia; Paris; Hybrid; EUR 90,000 - 140,000; Full time

Job summary

AQEMIA is seeking a senior computational chemist to design novel small molecules, lead optimization, and nominate pre-clinical candidates. You will work with medicinal chemists, biologists, physicists, and ML scientists, leveraging physics-based modeling, generative AI, and cheminformatics to drive program success.

Join an ambitious team with offices in Paris and London, contributing to cutting-edge AI-driven drug discovery and translational science.

Qualifications

• PhD or Master's with industry depth in drug discovery.
• 3+ years pharma/biotech/CRO experience in small molecule drug discovery.
• Hands-on contribution across hit identification to lead optimization.
• Strong structure- and ligand-based drug design knowledge.
• Experience with docking, MD, free energy, chemoinformatics.
• Proficiency in Python and Linux for computational workflows.
• Direct, evidence-driven communicator.

Responsibilities

• Design, prioritize and optimize small molecules across programs from hit to candidate nomination.
• Own the design hypotheses; set testable hypotheses and adapt when evidence changes.
• Use structure- and ligand-based design, docking, MD, and free energy methods.
• Integrate biochemical, biophysical and ADME‑Tox data to guide decisions.
• Pilot new tech in live projects; test AI agents and automated workflows.
• Collaborate daily with chemists, biologists, ML scientists, and project managers.
• Communicate findings and risks clearly in reviews and strategy discussions.

Skills

Python

Linux

Drug design

Cross-functional work

Education

PhD in computational chemistry, medicinal chemistry, chemical biology, biophysics or related

Tools

RDKit

OpenMM

AmberTools

GROMACS

Job description

AQEMIA is seeking a senior computational chemist to design novel small molecules, lead optimization, and nominate pre-clinical candidates. You will work with medicinal chemists, biologists, physicists, and ML scientists, leveraging physics-based modeling, generative AI, and cheminformatics to drive program success.

Join an ambitious team with offices in Paris and London, contributing to cutting-edge AI-driven drug discovery and translational science.