Computational Biologist (Cheminformatics)

Role 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 to support AI-driven discovery platforms.
• Evaluate compound-target interactions and lead optimization strategies by integrating diverse data sources.
• Provide expert insights on structure-activity relationships and medicinal chemistry approaches.
• Build and implement code-based benchmark tasks reflecting realistic computational drug discovery scenarios.
• Develop reproducible environments and automated testing pipelines to ensure task correctness.

Requirements

• Advanced expertise in Computational Biology, Cheminformatics, or related fields; advanced degree highly valued.
• Strong coding proficiency in Python with experience building tools and pipelines; familiarity with Git, GitHub, and Docker.
• Extensive experience with cheminformatics toolkits such as RDKit, KNIME, or Schrödinger.
• Proven track record in small-molecule drug discovery and virtual screening workflows.
• Comfort working with public chemical and bioactivity databases for scientific analysis.