Senior Scientist, Computational Chemistry (AI)

TL;DR

Senior Scientist, Computational Chemistry (Drug Discovery): Leading computational efforts to advance drug discovery projects through molecular modelling and AI-driven design with an accent on structure-based drug design and protein-ligand interaction analysis. Focus on guiding project strategy, developing internal modelling workflows, and collaborating across disciplines to drive novel compounds from hit identification to candidate nomination.

Location: Must be based in or able to commute to Oxford, UK (Hybrid or On-site).

Company

hirify.global is a global biotechnology company dedicated to scientific innovation in drug discovery.

What you will do

• Lead computational chemistry and molecular modelling efforts to accelerate drug candidate identification.
• Drive structure- and ligand-based molecular design using docking, molecular dynamics, and free energy calculations.
• Apply AI/ML approaches to support molecular design and property optimisation.
• Generate mechanistic insights into protein-ligand interactions to guide compound prioritisation.
• Collaborate with medicinal chemists, structural biologists, and DMPK scientists to drive project strategy.
• Evaluate and implement new methodologies and best practices across R&D teams.

Requirements

• Ph.D. in Computational Chemistry, Chemistry, Biophysics, or a related discipline.
• Significant experience in small-molecule drug discovery with a track record in structure-based design.
• Deep understanding of protein-ligand interactions.
• Hands-on experience with molecular modelling software such as Schrödinger, MOE, or OpenEye.
• Proficiency with data analysis tools like KNIME or Pipeline Pilot.
• Strong communication and interpersonal skills for cross-functional collaboration.

Nice to have

• Postdoctoral or industry experience in drug discovery.
• Scripting or programming experience in Python.
• Experience in advanced Molecular Dynamics or QM methods.
• Track record of impactful publications or patents.
• Experience in AI/ML applications for drug discovery, including generative models.

Culture & Benefits

• Hybrid work model with flexibility to work on-site or remotely up to two days per week.
• Commitment to scientific excellence and innovation in a collaborative environment.
• Opportunities for cross-functional work across diverse scientific disciplines.
• Inclusive workplace culture with a strong commitment to equal employment opportunity.