Scientist II/Senior Scientist, Computational Chemistry, Drug Discovery

Responsibilities

We are representing a confidential biotechnology organization seeking a Scientist II/Senior Scientist in Computational Chemistry to guide and evaluate AI-driven drug discovery workflows. In this role, you will:

• Monitor and review computational chemistry workflows, recommendations, and optimization plans generated by AI systems for scientific and chemical validity
• Evaluate drug discovery plans that combine chemistry, biophysics, simulation, assay data, and modeling outputs to ensure optimization strategies are scientifically coherent
• Advise on compound prioritization across discovery programs, weighing tradeoffs between potency, selectivity, developability, uncertainty, and experimental feasibility
• Define which computational chemistry tools AI systems should use, when to apply them, required inputs, and how to interpret outputs
• Lead computational chemistry strategy for live drug discovery programs when needed, including hypothesis generation, modeling plans, compound prioritization, and results interpretation
• Build or guide the creation of open-source workflows for docking, virtual screening, SAR analysis, conformer generation, pharmacophore modeling, QSAR, ADMET and property modeling, and cheminformatics
• Apply protein-ligand binding modeling to support hypothesis generation, compound design, and prioritization
• Partner with medicinal chemists, biologists, computational biophysicists, and research engineers to improve AI-assisted discovery loops
• Evaluate AI-generated molecular design ideas and identify when proposed chemistry, binding hypotheses, or optimization strategies lack support
• Help establish validation standards, review protocols, and guardrails for computational chemistry tools used by AI systems
• Translate computational chemistry judgment into practical requirements for agent tools, workflows, benchmarks, and decision criteria

What We're Looking For

Required 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
• Strong medicinal chemistry experience with ability to reason about compound optimization, SAR, developability, and synthetic or experimental tradeoffs
• Fluency in Python and hands-on experience building open-source computational chemistry workflows with libraries such as RDKit, Biopython, OpenMM, MDAnalysis, or comparable tools
• Ability to evaluate computational recommendations critically and communicate uncertainty, assumptions, and limitations clearly
• Comfort working alongside AI systems, including reviewing, guiding, and improving AI-generated plans
• Strong collaboration skills across chemistry, biology, ML, computational science, and engineering teams

Preferred qualifications:

• Industry drug discovery experience, especially in computational chemistry, structure-based discovery, or medicinal chemistry project support
• Experience extending, integrating, or contributing to open-source scientific software
• Experience with FEP, MM/GBSA, molecular dynamics, or other physics-based scoring workflows
• Experience integrating computational chemistry workflows into automated or agentic systems
• Exposure to DEL, high-throughput screening, or other large experimental datasets
• Experience with prospective compound prioritization in active discovery programs

How We Work With You

Get A Job.ai is managing this search on behalf of our client. When you apply through our platform at getajob.ai, one of our talent team members will review your background and conduct an initial screening. We will then submit qualified candidates to our client for consideration. Please do not attempt to contact the employer directly, as all communication should flow through Get A Job.ai to ensure a smooth and professional process.

Pay

This position is based in London. Compensation details will be discussed during the interview process and will be competitive with the local market for this level of expertise.

Equal Employment Opportunity

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