Computational Chemistry Scientist — AI-Driven Drug Discovery

Lilasciences; Greater London; Sur place; GBP 110 000 - 140 000; Plein temps

Résumé du poste

Lila Sciences seeks a Scientist, Computational Chemistry, Drug Discovery to guide and improve AI-driven drug discovery workflows, ensuring agent-generated plans are chemically sensible and supporting live programs when needed.

You will lead the design and supervision of computational chemistry tools for agentic workflows, collaborating with chemists, biologists, ML researchers to accelerate discovery.

Qualifications

• PhD or equivalent in computational chemistry or related field.
• Strong practical experience applying computational chemistry in a drug discovery context.
• Demonstrated history of modeling protein-ligand binding and informing discovery decisions.
• Working knowledge of docking, virtual screening, SAR modeling, conformer generation, QSAR, ADMET, and cheminformatics.
• Fluency in Python and building open-source computational chemistry workflows with RDKit/Biopython/OpenMM/MDAnalysis.

Responsabilités

• Monitor and review computational workflows for scientific validity.
• Evaluate agent-generated plans for coherence and prioritization.
• Advise on compound prioritization balancing potency, developability, uncertainty.
• Define which tools to use, required inputs, and how outputs are interpreted.
• Lead computational chemistry strategy for live discovery programs as needed.
• Build or guide open-source workflows for docking, virtual screening, SAR, conformer generation, pharmacophore modeling, QSAR, ADMET.
• Apply protein-ligand binding modeling to support hypothesis generation and prioritization.
• Collaborate with chemists, biologists, ML scientists, and engineers to improve AI-driven discovery loops.
• Translate chemistry judgment into practical tool requirements.

Connaissances

Python

Critical thinking

Collaboration

Communication

Formation

PhD or equivalent in computational chemistry or related field

Outils

RDKit

Biopython

OpenMM

MDAnalysis

Description du poste

Lila Sciences seeks a Scientist, Computational Chemistry, Drug Discovery to guide and improve AI-driven drug discovery workflows, ensuring agent-generated plans are chemically sensible and supporting live programs when needed.

You will lead the design and supervision of computational chemistry tools for agentic workflows, collaborating with chemists, biologists, ML researchers to accelerate discovery.