Senior Lead: Computational Chemistry & Molecular Design

Antares Therapeutics; Boston (MA); Hybrid; USD 185,000 - 240,000; Full time

Job summary

Antares Therapeutics seeks a Principal or Senior Principal Scientist in Computational Chemistry & Molecular Design to lead the computational chemistry function across discovery programs in Boston. You will apply structure- and ligand-based design, MD, FEP, and machine-learning to drive lead optimization and identify novel targets.

This hands-on role shapes the computational platform, partners with medicinal chemistry, and mentors junior scientists.

Qualifications

• PhD in computational chemistry, biophysics, theoretical chemistry, pharmaceutical sciences, cheminformatics, or related quantitative field.
• PhD with 12+ years (or bachelor’s with 18+ years) for Senior Principal Scientist level, or 10+ years for Principal Scientist.
• Direct contributions to drug discovery programs using computational chemistry and lead optimization.
• Hands-on expertise across structure- and ligand-based design, MD, and free energy methods (FEP).
• Experience applying machine-learning and/or generative design in discovery settings is strongly preferred.
• Experience in covalent drug discovery, covalent docking, warhead selection, and reactivity/selectivity assessment.
• Proficiency with Schrödinger, MOE, OpenEye; programming in Python and data analysis.
• Strong collaboration across disciplines and excellent communication skills.

Responsibilities

• Lead computational chemistry on programs, overseeing target validation, hit identification, and lead optimization.
• Apply structure-based and ligand-based design, MD, and FEP to prioritize compounds and identify binding pockets.
• Integrate machine-learning, generative, and active-learning approaches into design‑make‑test‑analyze cycles.
• Collaborate with medicinal chemistry to translate computational hypotheses into synthesized molecules.
• Lead infrastructure and platform development for computational tools and workflows.
• Analyze data across functions to address critical scientific questions.
• Communicate analyses and recommendations to project teams and leadership.
• Represent computational chemistry in cross‑functional program teams and set design strategy.
• Mentor junior scientists and provide scientific direction as Senior Principal Scientist.

Skills

Structure-based design

Ligand-based design

Molecular dynamics

Free energy methods (FEP)

Machine learning in discovery

Covalent docking

Python programming

Education

PhD in computational chemistry or related field

Tools

Schrödinger suite

MOE

OpenEye

Python scripting

Job description

Antares Therapeutics seeks a Principal or Senior Principal Scientist in Computational Chemistry & Molecular Design to lead the computational chemistry function across discovery programs in Boston. You will apply structure- and ligand-based design, MD, FEP, and machine-learning to drive lead optimization and identify novel targets.

This hands-on role shapes the computational platform, partners with medicinal chemistry, and mentors junior scientists.