Computational Biology & Cheminformatics Expert
About the Role
A high-impact computational drug discovery initiative is seeking experienced professionals with expertise in computational biology and cheminformatics to support the development of advanced AI systems. This opportunity focuses on applying real-world scientific knowledge to improve AI performance in drug discovery and life sciences.
This role is ideal for individuals with strong backgrounds in computational biology, medicinal chemistry, bioinformatics, or related disciplines who enjoy solving complex scientific problems and developing reproducible computational workflows. Previous AI experience is not required; deep domain expertise and technical proficiency are the primary qualifications.
The work involves analyzing scientific datasets, developing computational benchmarks, reviewing AI-generated outputs for scientific accuracy, and creating robust code-based environments where reproducibility and scientific rigor are essential.
What You'll Do
- Analyze and interpret small-molecule and drug discovery datasets using computational biology and cheminformatics methodologies
- Curate, annotate, and validate chemical and biological datasets from public scientific databases
- Evaluate compound-target interactions, ADMET characteristics, and lead optimization strategies
- Apply SAR and SPR principles to support computational drug discovery workflows
- Integrate chemical, biological, and clinical datasets for scientific analysis
- Design and implement realistic code-based benchmark tasks for computational drug discovery
- Develop reproducible computational environments using containerization technologies
- Build automated testing pipelines to validate benchmark tasks
- Review AI-generated scientific outputs for accuracy, consistency, and practical relevance
- Produce detailed technical documentation and written scientific feedback
- Collaborate effectively within distributed project environments
Requirements
- Advanced expertise in Computational Biology, Cheminformatics, Medicinal Chemistry, Biochemistry, Bioinformatics, or a related discipline
- Advanced degree (PhD, MSc, PharmD, or equivalent) preferred but not mandatory
- Strong Python programming skills with experience developing tools, pipelines, or production-quality code
- Experience with Git and GitHub for version control
- Hands-on experience using Docker for reproducible development environments
- Proficiency with cheminformatics platforms such as RDKit, KNIME, Schrödinger, OpenEye, or MOE
- Experience in small-molecule drug discovery, SAR/QSAR analysis, ADMET prediction, or virtual screening
- Familiarity with public chemical and bioactivity databases including ChEMBL, PubChem, and DrugBank
- Strong analytical, scientific writing, and problem-solving skills
- Ability to communicate complex scientific concepts clearly in written documentation
- Experience working in multidisciplinary or remote teams
- Preferred qualifications include familiarity with AI-assisted coding tools and modern software development practices such as automated testing and continuous integration.