Scientific Software Developer (Computational Chemistry)

TL;DR

Scientific Software Developer (Computational Chemistry): Developing scalable workflows for molecular modeling and free energy calculations with an accent on machine learning integration and cheminformatics. Focus on building data-driven models to optimize compound design and support pharmaceutical research projects.

Location: Santa Fe, New Mexico

Company

hirify.global Molecular Sciences (OpenEye) is an industry leader in computational molecular design, providing cloud-native SaaS platforms for pharmaceutical and biotechnology research.

What you will do

• Develop scalable workflows for relative binding free energy calculations in lead optimization.
• Explore and implement machine learning models, including 3D-QSAR, using large-scale datasets.
• Create data-driven models utilizing 2D cheminformatics and 3D molecular shape representations.
• Validate methodologies through retrospective and prospective projects with internal teams and collaborators.
• Collaborate with the Orion project team to optimize compound design workflows.

Requirements

• PhD or equivalent experience in computational chemistry, chemistry, or a related field.
• 0–5 years of relevant experience in molecular dynamics or binding free energy calculations.
• Programming expertise in Python, with experience or interest in using AI coding agents.
• Experience designing hypothesis-driven computational experiments and data-driven decision-making.
• Strong desire to solve customer problems in the pharmaceutical industry.
• Ability to work effectively both independently and as part of a collaborative team.

Nice to have

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

Culture & Benefits

• Opportunity to work on high-impact technology in the pharmaceutical and biotech sectors.
• Collaborative environment working alongside experts in drug design and molecular modeling.
• Access to advanced cloud-native molecular modeling platforms and large-scale computational resources.