Principle Scientist - Cheminformatics
Core
Develop, integrate, and embed advanced computational methods and predictive in silico models to accelerate medicine discovery using large proprietary datasets.
Role type
Principal Scientist (Cheminformatics & Computational Chemistry)
Builds
BRADSHAW automated design platform, production-quality code for cheminformatics/quantum chemistry methods, and agent-driven workflows combining LLMs with cheminformatics tools.
Domain
Biopharma / Drug Discovery / Cheminformatics / Computational Chemistry
Deliverable
production ML models
Required skills
Cheminformatics, Computational Chemistry, Machine Learning, Quantum Mechanics, Python, Java, C/C++, R, ChemAxon, RDKit, Pipeline Pilot, KNIME
Preferred skills
Deep Neural Networks (DNN) for de-novo generation, Bayesian optimization, Quantum Mechanical methods (DFT, QM/MM), Agentic AI/LLM-orchestrated workflows, 3D protein-ligand methods (docking, MD, FEP), HPC/Cloud tooling
Responsibilities
Build and validate ML models for go/no-go decisions; prototype agent-driven workflows; integrate predictive models with drug discovery teams; contribute production-quality code; present validation results to non-experts.
Seniority
Principal, hands-on IC with strategy & mentorship
