Job Description

Associate Director Of Computational Chemistry

As an Associate Director of Computational Chemistry, you will be integral to our drug discovery efforts, applying structure-based drug design methods to optimize molecules and guide medicinal chemistry strategy through all parts of the discovery process. This position will be working collaboratively in cross-functional teams to deliver models, predictions and actionable insights that accelerate progress toward clinical development. You will join a team of highly skilled computational scientists eager to drive projects while developing and applying new tools and methods with exceptional scientific rigor. This is an exciting opportunity to join a growing computational chemistry team with the passion, resources and mandate to build a world-class group.

Responsibilities:

• Act as the computational lead on therapeutic projects, conducting structure-based drug design efforts including molecular dynamics simulations, free energy perturbations, docking and structure analysis to guide medicinal chemistry synthesis priorities.
• Partner closely with medicinal chemists and project leads to interpret structural data, rationalize structure-activity relationships, and propose optimized compound designs that address potency, selectivity, and developability objectives.
• Contribute to lead optimization strategy by integrating structural insights with ADME, safety, and physicochemical property considerations to drive molecules toward clinical candidates.
• Communicate findings clearly to project teams and leadership, presenting design recommendations and structural insights that inform decision-making and advance programs.
• Stay current with advances in computational chemistry methods and the drug discovery environment, evaluating and implementing new approaches that enhance capabilities and improve results.

Required Qualifications & Skills:

• PhD in Computational Chemistry, Medicinal Chemistry, or a related field with 7-10+ years experience and demonstrated ownership of cross-functional research projects.
• Demonstrated track record of applying structure-based drug design to successfully advance multiple drug discovery projects through lead optimization stages.
• Experience supporting IND-enabling activities and contributing to regulatory filings.
• Deep expertise in molecular modeling techniques and industry-standard tools for molecular dynamics simulations, free energy calculations, protein-ligand docking, structure analysis, binding mode prediction, and design hypothesis generation from structural data.
• Strong understanding of medicinal chemistry principles, structure-activity relationships, and the interplay between potency, selectivity, ADME properties, and developability.
• Experience working with diverse structural biology data including X-ray crystallography and cryo-EM and translating these data into actionable medicinal chemistry recommendations.
• Proven ability to work effectively in fast-paced, collaborative drug discovery teams and communicate complex computational results to non-computational scientists to advance molecules from lead optimization toward clinical development.

Preferred Qualifications:

• Experience and expertise evaluating chemical patent literature.
• Programming or scripting skills (Python, Bash) for workflow automation and data analysis in a Linux-based environment.
• Familiarity with covalent drug design and modeling of covalent fragments.

Competencies:

• Accountability for Results - Stay focused on key strategic objectives, be accountable for high standards of performance, and take an active role in leading change.
• Strategic Thinking & Problem Solving - Make decisions considering the long-term impact to customers, patients, employees, and the business.
• Patient & Customer Centricity - Maintain an ongoing focus on the needs of our customers and/or key stakeholders.
• Impactful Communication - Communicate with logic, clarity, and respect. Influence at all levels to achieve the best results for Otsuka.
• Respectful Collaboration - Seek and value others' perspectives and strive for diverse partnerships to enhance work toward common goals.
• Empowered Development - Play an active role in professional development as a business imperative.

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