Chemist - Cheminformatics

About the role

We are currently seeking a Chemist – Cheminformatics. This position is a full-time opportunity located in the Washington, DC Metro Area.

Responsibilities

• Evaluate, maintain, troubleshoot, and implement approved software updates to tools, workflows, and computational capabilities
• Conduct technical data reviews, analyze and interpret data, form conclusions, and produce technical correspondence, reports, and briefings
• Support administrative tasks that ensure smooth project operations and timely delivery
• Present findings and technical updates to internal teams, collaborators, and external partners

Qualifications

• Master's degree with 5+ years of relevant experience, or a PhD with 1+ years of relevant experience
• Experience applying cheminformatics tools and workflows for chemical structure management, compound annotation, and molecular property prediction
• Proficiency with chemical databases and repositories (e.g., PubChem, ChemSpider, EPA CompTox, NIST, MassBank, mzCloud, GNPS) for compound identification and characterization
• Familiarity with open-source cheminformatics platforms such as RDKit, Open Babel, and CDK for chemical data processing and analysis
• Experience developing computational workflows to support non-targeted analysis (NTA), suspect screening analysis (SSA), and unknown chemical identification from high-resolution mass spectrometry (HRMS) datasets
• Knowledge of spectral library searching, in silico fragmentation prediction, formula generation, and confidence scoring approaches for compound identification
• Experience integrating mass spectrometry data with cheminformatics and machine learning approaches to improve chemical annotation and prioritization
• Proficiency in Python-based data science and cheminformatics workflows using packages such as RDKit, Pandas, NumPy, SciPy, and Scikit-learn
• Experience automating chemical data processing pipelines and managing large analytical datasets in cloud or high-performance computing environments
• Familiarity with statistical, multivariate, and machine learning methods for pattern recognition, classification, and prediction of chemical behaviors
• Experience visualizing complex chemical and analytical data through dashboards, network analysis, and interactive reporting tools
• Must be a U.S. citizen with an active TS/SCI clearance with polygraph