Scientist II/Senior Scientist, Computational Chemistry, Drug Discovery

Lila Sciences
Cambridge, London, San Francisco
Workplace: OnsiteFull timeUSD 140,800 - 217,800 annuallyFunction: Research & Scientific (R&D)Education: phdSkills: ["Collaboration","Critical thinking","Communication","Scientific judgment"]

Help evaluate and improve AI-driven drug discovery workflows by applying computational chemistry judgment to agent-generated plans. You’ll review docking, virtual screening, SAR and property modeling outputs for chemical validity, advise compound prioritization, and define which modeling tools agents should use. When needed, lead computational chemistry strategy for live drug discovery programs and build open-source-first computational workflows and validation guardrails for agentic systems.

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Lila Sciences
Lila Sciences
3 days ago

Scientist II/Senior Scientist, Computational Chemistry, Drug Discovery

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Source: Company careers pageValidated by: Fursa AI
Last checked: 21 hours agoStatus: Live

Job Summary

Help evaluate and improve AI-driven drug discovery workflows by applying computational chemistry judgment to agent-generated plans. You’ll review docking, virtual screening, SAR and property modeling outputs for chemical validity, advise compound prioritization, and define which modeling tools agents should use. When needed, lead computational chemistry strategy for live drug discovery programs and build open-source-first computational workflows and validation guardrails for agentic systems.
Location: Cambridge, London, San Francisco
Workplace: Onsite
Employment Type: Full time
Job Function: Research & Scientific (R&D)
Seniority: Mid level

Key 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 combining chemistry, biophysics, cofolding, simulation, assay, and low-data model outputs for scientific coherence.
  • •Advise on compound prioritization across discovery programs, balancing potency, selectivity, developability, uncertainty, and experimental feasibility.
  • •Define computational chemistry tools agents should use, including required inputs and how to interpret outputs.
  • •Lead computational chemistry strategy for live drug discovery programs when needed, and establish validation standards, review protocols, and guardrails for agentic workflows.

Pay and Benefits

Salary: USD 140,800 - 217,800 annually
Equity and Bonus:Equity
Perks:MedicalDentalVisionLife InsuranceDisability InsurancePaid Parental

Key Requirements

  • •PhD or equivalent experience in computational chemistry, chemistry, cheminformatics, molecular modeling, biophysics, or a related field.
  • •Strong practical experience applying computational chemistry in a drug discovery context, including active program support or leadership.
  • •Demonstrated history 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.
  • •Fluency in Python and hands-on experience building open-source computational chemistry workflows with RDKit, Biopython, OpenMM, MDAnalysis, or comparable tools.
Experience:Drug discoveryComputational chemistry
Education:PhD / Doctorate
Skills:CollaborationCritical thinkingCommunicationScientific judgment
Languages:English
Tech Stack:PythonRDKitBiopythonOpenMMMDAnalysis

Company Brief

Lila Sciences
Develops AI-driven platforms to accelerate drug discovery and biological research by integrating machine learning with chemical and biological data to predict molecular properties, streamline candidate selection, and enable faster therapeutic development.
Industry: Biotech
Company Size: Small (11 to 50 employees)
Growth: Early Stage Startup
Funding: Seed
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