Lead Computational Chemist: AI-Driven Drug Discovery

Otsuka Pharmaceutical Co., Ltd; Boston (MA); On-site; USD 124,000 - 178,000; Full time

Benefits offered by this job

Medical benefits

401(k) match

Tuition reimbursement

Paid holidays

Job summary

Jnana Therapeutics, based in Boston, seeks a Senior Scientist in Computational Chemistry to drive drug-design innovations from hit identification through nomination of clinical candidates. You will implement computational approaches that blend physics-based methods with machine learning, advancing a world-class computational chemistry team.

You will lead independent research, collaborate across disciplines, and build workflows that accelerate lead optimization while maintaining scientific rigor

Qualifications

• PhD in Computational Chemistry, Biophysics, Medicinal Chemistry, or related field with substantial industry experience (4+ years) and demonstrated independence.
• Level determined by independence, depth, ownership, and cross-functional influence in drug discovery.
• Strong experience in structure-based drug design, including modeling, dynamics, free energy, docking, and analysis to support lead optimization.

Responsibilities

• Design and execute molecular modeling, docking, and structure analysis to guide synthesis and support structure-based drug design.
• Collaborate with medicinal chemists, biologists, and structure biologists to optimize potency, selectivity, and developability.
• Apply physics-based methods (MD, free energy) alongside ML to improve models and speed up design-make-test-analyze cycles.
• Contribute to development of computational workflows and software for rapid analysis across programs.
• Stay current with advances in computational chemistry and ML for drug discovery to continuously improve methodologies.

Skills

Molecular modeling

Molecular dynamics

Free energy calculations

Protein-ligand docking

Python

Machine learning

Team collaboration

Independent research

Education

PhD in Computational Chemistry or related field

Tools

Molecular dynamics software

Docking tools

Structure analysis tools

Job description

Jnana Therapeutics, based in Boston, seeks a Senior Scientist in Computational Chemistry to drive drug-design innovations from hit identification through nomination of clinical candidates. You will implement computational approaches that blend physics-based methods with machine learning, advancing a world-class computational chemistry team.

You will lead independent research, collaborate across disciplines, and build workflows that accelerate lead optimization while maintaining scientific rigor