Senior Computational Chemist - Drug Discovery & ML

Otsuka Pharmaceutical Companies (U.S.); Boston (MA); On-site; USD 140,000 - 190,000; Full time

Job summary

Otsuka Pharmaceutical Companies (U.S.) is seeking a Senior Scientist in Computational Chemistry to drive innovation in designing and optimizing drug candidates from hit identification through clinical nomination. You will independently design computational approaches that influence project direction with rigor and collaboration across teams.

You will apply machine learning integrated with physics-based methods to accelerate the design cycle, contribute to workflows and software, and stay at the

Qualifications

• PhD in Computational Chemistry, Biophysics, Medicinal Chemistry, or a related field with substantial industry experience (4+ years) and demonstrated independence of research projects in a cross-functional drug discovery environment.
• Level will be determined based on demonstrated independence, technical depth, project ownership, and ability to influence in a cross-functional drug discovery environment.
• Strong experience in structure-based drug design, including molecular modeling, molecular dynamics simulations, free energy calculations, protein-ligand docking, and structure analysis to support lead optimization efforts.
• Demonstrated ability to work collaboratively in cross-functional drug discovery teams and clearly communicate computational results to experimental scientists.

Responsibilities

• Design and execute molecular modeling, docking, and structure analysis to guide chemistry synthesis priorities and support structure-based drug design efforts for therapeutic projects.
• Collaborate closely with medicinal chemists, biologists and structure biologists to design compounds that address potency, selectivity, and developability objectives.
• Apply physics-based methods (molecular dynamics, free energy calculations) alongside machine learning approaches to improve models and accelerate the design-make-test-analyze cycle for lead optimization.
• Contribute to the development of computational workflows and software that enables rapid analysis of compound designs across multiple programs.
• Stay current with advances in computational chemistry and machine learning for drug discovery to continuously improve methodologies and approaches.

Skills

Molecular modeling

Molecular dynamics

Free energy calculations

Protein-ligand docking

Python

Machine learning

Cross-functional collaboration

AWS

Education

PhD in Computational Chemistry

Tools

scikit-learn

PyTorch

TensorFlow

AWS

Job description

Otsuka Pharmaceutical Companies (U.S.) is seeking a Senior Scientist in Computational Chemistry to drive innovation in designing and optimizing drug candidates from hit identification through clinical nomination. You will independently design computational approaches that influence project direction with rigor and collaboration across teams.

You will apply machine learning integrated with physics-based methods to accelerate the design cycle, contribute to workflows and software, and stay at the