About this role
Role Overview
Apply computational biology and cheminformatics expertise to support an AI-driven computational drug discovery project. Your scientific input will help train and evaluate next-generation AI systems through realistic datasets, benchmark tasks, and detailed technical feedback. Prior AI experience is not required.
Key Responsibilities
- Analyze and interpret small-molecule and drug discovery datasets using computational biology, bioinformatics, and cheminformatics methods.
- Curate, annotate, and validate chemical and biological datasets, including sources such as ChEMBL, PubChem, and DrugBank.
- Evaluate compound-target interactions, ADMET properties, and lead-optimization approaches by integrating chemical, biological, and clinical data.
- Provide scientific guidance on structure-activity and structure-property relationships, medicinal chemistry methods, and experimental-design considerations.
- Build code-based benchmark tasks, including terminal or command-line environments, that reflect real computational drug discovery work.
- Create reproducible Docker environments and automated testing pipelines to verify task correctness and solvability.
- Review AI-generated outputs for scientific rigor, accuracy, and practical relevance, then provide written feedback and recommendations.
Qualifications
- Advanced expertise in computational biology, cheminformatics, medicinal chemistry, biochemistry, or a related field. A PhD, MSc, or PharmD is highly valued but not required.
- Strong Python programming ability beyond analysis scripts, including experience building tools, pipelines, or testable code.
- Hands-on familiarity with Git, GitHub, Docker, and automated testing.
- Experience with cheminformatics tools such as RDKit, KNIME, Schrödinger, OpenEye, or MOE.
- Demonstrated experience in small-molecule drug discovery, molecular docking, SAR or QSAR evaluation, ADMET prediction, or virtual screening workflows.
- Comfort working with public chemical and bioactivity databases and combining diverse datasets for scientific analysis.
- Ability to communicate complex chemical and biological concepts clearly in written reports and feedback.
- Experience on multidisciplinary or remote projects is preferred. Familiarity with AI-assisted coding tools is a plus.
Work Terms
- Remote contract engagement.
Compensation
- $80 to $110 per hour.