Principal Scientist/Sr. Principal Scientist, Computational Chemistry & Molecular Design
$185,000–$240,000 year
On-siteBoston, Massachusetts, United States
Job Summary
Lead computational chemistry programs by applying structure-based design, molecular dynamics, and free energy perturbation to prioritize targets, identify starting points, and drive lead optimization. Integrate machine-learning and generative approaches into design-make-test-analyze cycles to optimize potency, selectivity, and ADMET properties. Partner with medicinal chemistry to translate hypotheses into synthesized molecules and lead infrastructure development by deploying best-in-class tools and workflows. Analyze cross-functional data to address critical scientific issues, communicate recommendations to leadership, and mentor junior scientists while establishing best practices. Represent computational chemistry in cross-functional teams to set design strategy and influence portfolio decisions.
Required Qualifications
- PhD. in computational chemistry, biophysics, theoretical chemistry, pharmaceutical sciences, cheminformatics, or a related quantitative field (or equivalent experience)
- Principal Scientist: PhD with 10+ years (or bachelor's with 16+ years) of computational chemistry experience in a pharmaceutical and/or biotechnology setting
- Senior Principal Scientist: PhD with 12+ years (or bachelor's with 18+ years), with a demonstrated track record of independent scientific leadership, cross-functional influence, and organizational impact
- Demonstrated, direct contributions to drug discovery programs through the application of computational chemistry — ideally including progression of compounds into or toward the clinic
- Deep, hands-on expertise across modern computational methods: structure- and ligand-based design, molecular dynamics, and free energy methods (e.g., FEP)
- Proficiency with the Schrödinger suite and/or comparable platforms (e.g., MOE, OpenEye), and programming/scripting in Python and with coding assistants like Claude Code/Codex for cheminformatics and data analysis
- Strong understanding of medicinal chemistry, structural biology, and DMPK principles, and a proven ability to collaborate effectively in a fast-paced, matrixed, team-based environment
- Excellent written and verbal communication skills, with the ability to convey complex computational concepts to multidisciplinary audiences
- Location: Downtown Boston, MA (In-Office 2-3 days/week)
Desired Qualifications
- Experience applying machine-learning and/or generative molecular design methods in a discovery setting is strongly preferred
- Experience in covalent drug discovery — including covalent docking, warhead selection and reactivity/selectivity assessment, and modeling of covalent kinetics (e.g., kinact/Ki) — is strongly preferred and is central to Antares' programs
- A passionate, results-oriented drug hunter who thrives in a collaborative, data-driven, and scientifically ambitious culture
Hiring someone like this?
Get your role in front of qualified candidates on Sorce.