Senior Computational Chemist, AI-Driven Drug Discovery

Lilasciences; Greater London; On-site; GBP 105,000 - 162,000; Full time

Job summary

Lila Sciences is seeking a Scientist, Computational Chemistry, Drug Discovery to guide AI-driven discovery workflows and ensure chemically sensible optimization plans across live programs.

You will evaluate agent-generated plans, lead computational chemistry strategy, and supervise tool design for docking, SAR modeling, QSAR, and ADMET within agentic workflows, collaborating with chemists, biologists, and ML scientists.

Qualifications

• PhD or equivalent experience in computational chemistry, chemistry, cheminformatics, molecular modeling, biophysics, or related field.
• Strong practical experience applying computational chemistry in a drug discovery context, including active program support or leadership.
• Demonstrated history of modeling protein-ligand binding and using those models to inform discovery decisions.
• Working knowledge across docking, virtual screening, SAR modeling, conformer generation, pharmacophore modeling, QSAR, ADMET or property prediction, and cheminformatics.

Responsibilities

• Monitor and review drug discovery agents' computational chemistry workflows, recommendations, and optimization plans for scientific and chemical validity.
• Evaluate agent-generated drug discovery plans that combine chemistry, biophysics, cofolding, simulation, assay, and low-data model outputs, and determine whether the resulting optimization strategy is scientifically coherent.
• Advise on compound prioritization across discovery programs, including tradeoffs between potency, selectivity, developability, uncertainty, and experimental feasibility.
• Define which computational chemistry tools agents should use, when they should use them, what inputs are required, and how outputs should be interpreted.

Skills

Python

Open-source workflows

Critical analysis

Education

PhD in computational chemistry or related field

Tools

RDKit

Biopython

OpenMM

MDAnalysis

Job description

Lila Sciences is seeking a Scientist, Computational Chemistry, Drug Discovery to guide AI-driven discovery workflows and ensure chemically sensible optimization plans across live programs.

You will evaluate agent-generated plans, lead computational chemistry strategy, and supervise tool design for docking, SAR modeling, QSAR, and ADMET within agentic workflows, collaborating with chemists, biologists, and ML scientists.