Scientific Software Developer II – Modeler

What You'll Do

• Develop highly scalable and integrated workflows for relative binding free energy workflows in lead optimization
• Explore machine learning models such as 3D-QSAR using large-scale relative binding free energy calculations
• Develop data-driven models using 2D cheminformatics and 3D molecular shape representations
• Work on retrospective and prospective projects both internally and with collaborators to validate methodologies
• Work with Orion project team to further optimize compound design workflows in Orion

Requirements

• PhD (or equivalent experience) in computational chemistry, chemistry, or related field with 0 – 5 years relevant experience
• Knowledge of molecular dynamics simulations, binding free energy calculations, protein-ligand interactions, or machine learning
• Experience in designing hypothesis-driven computational experiments, and data-driven decision making
• Programming expertise, ideally in Python, preferably with experience using AI coding agents
• Strong desire to learn about customer problems and find practical solutions
• Demonstrated ability to work both as part of a team and independently

Qualifications

• Experience with OpenEye software/toolkits
• Expertise with traditional machine learning and modern deep learning methods
• Experience with synthetically accessible, pharmaceutically relevant generative chemistry