Principal Scientist, Scientific Workflows – Agentic Cheminformatics

Johnson & Johnson

. Identify how agentic approaches can transform cheminformatics and discovery practice .

Posted 10/13/2026full-timeUnited StatesLead💰 $117,000 - $201,250 per yearWebsite

Core Competencies

Role fit

Core Competencies

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Demonstrates expertise in cheminformatics and drug discovery, with strong capabilities in Python programming, automated workflow development, and cross-disciplinary collaboration. Proven ability to lead scientific initiatives and mentor teams while translating complex scientific questions into actionable workflows.

Highest-signal resume keywords

PhD In CheminformaticsPython Programming SkillsAutomated Workflow DevelopmentScientific LeadershipCross-Disciplinary Collaboration

ATS Keywords

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Applicant Tracking System Keywords

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Hard Skills

CheminformaticsComputational ChemistryMedicinal ChemistryPredictive ModelsAutomated WorkflowsWorkflow OrchestrationAI-Assisted DevelopmentLarge Language ModelsScientific Software DevelopmentData Analysis

Soft Skills

MentoringCollaborationDecision-MakingCommunicationProblem-Solving

Tools & Technologies

Version ControlContinuous IntegrationContinuous DeliveryData Science ToolsAI Architecture

Industry Keywords

Drug DiscoveryCompound DesignScientific WorkflowsHuman-Agent CollaborationMatrixed Organization

Tech Stack

Tools & technologies

Python

About the role

Key responsibilities & impact

Identify how agentic approaches can transform cheminformatics and discovery practice
Rapidly prototype and validate new scientific workflows
Enable adoption of workflows through familiar discovery environments
Build partnerships with medicinal chemists, CADD scientists, biologists, DMPK scientists, data scientists, and scientific leaders
Shape and prioritize scientific questions and decision points where agentic approaches can improve discovery
Translate complex scientific questions into robust, reusable workflows
Design use cases, reference datasets, and success criteria for rigorous evaluation
Evaluate agent behavior and outputs for validity, reproducibility, uncertainty, tool use, robustness, and relevance
Develop and test agentic prototypes using scientific expertise, data, predictive models, computational or laboratory methods, and coordinated tools
Provide scientific and technical leadership across agentic prototypes and guide priorities, success measures, and trade-offs
Drive adoption through human–agent collaboration patterns and communities of practice
Partner with data science and platform engineering teams on AI architecture, production implementation, security, sustained operation, and reusable capabilities

Requirements

What you’ll need

PhD or equivalent substantial experience in cheminformatics, computational chemistry, medicinal chemistry, chemical biology, or a related discipline
Recognized depth of scientific expertise relevant to drug discovery
Deep understanding of compound design, predictive models, and discovery decision-making
Strong Python programming skills
Experience developing automated workflows, pipelines, or scientific applications
Familiarity with workflow orchestration and sound software development practices, including version control, testing, and continuous integration and delivery
Hands-on experience using AI-assisted development approaches to build reliable scientific software or automated workflows
Practical experience applying large language models and designing effective interactions between models, tools, and human experts
Ability to define scientific direction in ambiguous areas and translate emerging needs into a coherent capability agenda
Track record of scientific leadership and cross-disciplinary collaboration
Ability to mentor scientists and engineers and build alignment across a matrixed organization
Ability to travel domestically and internationally up to 10% of the time

Benefits

Comp & perks

Annual performance bonus
Medical insurance
Dental insurance
Vision insurance
Life insurance
Short-term disability insurance
Long-term disability insurance
Business accident insurance
Group legal insurance
Pension plan
401(k) savings plan
Vacation — up to 120 hours per calendar year
Sick time — up to 40 hours per calendar year
Holiday pay, including Floating Holidays — up to 13 days per calendar year
Work, Personal and Family Time — up to 40 hours per calendar year