Senior Principal Scientist, Computational Drug Discovery – Molecular Modeling & Cheminformatics
Core
Senior Principal Scientist bridging 3D molecular modeling and cheminformatics to advance a pipeline of alpha-helical peptide drugs targeting 'undruggable' genes.
Role type
Senior Principal Scientist, Computational Drug Discovery
Builds
Helicon™ stapled-peptide drugs targeting Wnt/β-catenin-driven diseases
Domain
Biopharmaceuticals / Computational Drug Discovery / Peptide Chemistry
Deliverable
production ML models | product features
Required skills
3D molecular modeling, peptide folding and docking, ternary complex design, cheminformatics, data science, machine learning, Python programming, enhanced sampling MD, Monte Carlo, MSM, scaffold hopping, structure-based design
Preferred skills
AI tools usage, cloud computing, enterprise research informatics systems, LLMs and IDEs
Technologies
RDKit, ICM, OEChem, Pandas, Scikit-Learn, NumPy, ICM, Rosetta, Amber, GROMACS, Vortex, Spotfire, DataWarrior, Datagrok, Boltz, Dotmatics
Responsibilities
Provide computational expertise for ternary complex design, hit identification, and hit-to-lead progression; implement 3D modeling for peptide conformation sampling; analyze structure-property space to inform designs; develop cheminformatics and informatics systems; partner across functions to accelerate drug discovery decisions.
Seniority
Senior, hands-on IC with strategic leadership