Scientific Software Developer II – Modeler
Core
Develop scalable workflows for relative binding free energy calculations and data-driven models (3D-QSAR, 2D cheminformatics) to enable drug design and lead optimization in the pharmaceutical industry.
Role type
Computational Chemist (Scientific Software Developer)
Builds
Integrated computational workflows and data-driven models for molecular design
Domain
Computational chemistry / Pharmaceutical industry
Deliverable
production ML models | product features
Required skills
Molecular dynamics simulations, binding free energy calculations, protein-ligand interactions, machine learning, 3D-QSAR, 2D cheminformatics, 3D molecular shape representations, Python programming, hypothesis-driven experimental design
Preferred skills
OpenEye software/toolkits, traditional machine learning, deep learning methods, generative chemistry
Technologies
Python, Orion platform
Responsibilities
Develop highly scalable and integrated workflows for relative binding free energy workflows; 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 to validate methodologies; Work with Orion project team to optimize compound design workflows
Seniority
Mid-level (0–5 years experience)