Scientist II/Senior Scientist, Computational Chemistry, Drug Discovery
Core
Scientist evaluating and improving AI-driven drug discovery workflows to ensure agent-generated optimization plans and compound prioritizations are scientifically valid.
Role type
Senior IC computational chemist (AI/ML oversight)
Builds
Open-source-first computational chemistry workflows for docking, virtual screening, SAR, and property modeling integrated into agentic discovery systems.
Domain
Biopharma / Computational Chemistry / AI for Science
Deliverable
production ML models | product features
Required skills
Protein-ligand binding modeling, Docking, Virtual screening, SAR modeling, Conformer generation, Pharmacophore modeling, QSAR, ADMET prediction, Cheminformatics, Python programming, Open-source workflow development, Medicinal chemistry reasoning
Preferred skills
FEP, MM/GBSA, Molecular dynamics, Automated/agentic system integration, High-throughput screening data analysis
Technologies
RDKit, Biopython, OpenMM, MDAnalysis
Responsibilities
Monitor and review drug discovery agents' computational chemistry workflows for scientific validity; Evaluate agent-generated drug discovery plans combining chemistry, biophysics, and simulation; Advise on compound prioritization across discovery programs; Define computational chemistry tools and inputs for agents; Lead computational chemistry strategy for live drug discovery programs; Build or guide creation of open-source workflows for docking, virtual screening, and property modeling; Partner with medicinal chemists, biologists, and ML scientists to improve AI-assisted discovery loops.
Seniority
Senior, hands-on IC
