Computational Chemistry Lead

About Astellas

Astellas is a global life sciences company committed to turning innovative science into VALUE for patients. We provide transformative therapies in disease areas that include oncology, ophthalmology, urology, immunology and women's health. Through our research and development programs, we are pioneering new healthcare solutions for diseases with high unmet medical need. Learn more at

Are you driven to make a real difference in the lives of patients? We’re seeking passionate individuals who thrive in dynamic environments, embrace new ideas, and aren’t afraid to take intelligent risks. People who act with unwavering integrity and are deeply committed to making a tangible impact.

Purpose & Scope:
This role supports drug discovery efforts by applying advanced computational chemistry techniques to design and optimize small‑molecule therapeutics. The position requires close collaboration with internal teams and external CROs to accelerate candidate selection and improve research productivity. The Computational Chemist will contribute to strategic decisions and innovation across multiple therapeutic areas.

• Computational Drug Design:
  Apply molecular modeling, docking, molecular dynamics, homology modeling, and structure‑based design to guide compound optimization
• Use cheminformatics and machine learning tools to analyze SAR, ADME/Tox profiles, and predict compound behavior.
• Develop generative models, reinforcement learning pipelines, and predictive analytics for compound design and optimization
• Curate chemical libraries, manage data pipelines, and support SAR/ADME analysis
• Serve as lead or co‑lead in projects, setting project goals and defining plans
• Drug Design & Synthesis:
  Design novel compounds based on ADME and SAR principles; optimize lead molecules for potency, selectivity, and pharmacokinetics.
• Data Analysis & Reporting:
  Analyze large datasets from simulations and experimental data with scientific rigor; interpret computational results and prepare detailed research reports and present findings internally and externally to technical and non‑technical audiences.
• Cross‑functional
  
  Collaboration:
  
  Work closely with medicinal chemistry, biology, pharmacology, protein science, and preclinical teams to ensure drug candidates meet efficacy and safety standards. Participate in program‑related meetings and contribute strategic insight
• Intellectual Property:
  Identify and protect IP through patent filings and strategic documentation. Ensure accurate documentation of compound synthesis and project data
• Foster a collaborative, transparent, and creative team environment that drives innovation and invention. Close partnership with colleagues in Japan is expected.
• Technology Integration:
  Explore and apply cutting‑edge technologies and global scientific trends to enhance research capabilities
• Stay current with scientific literature and emerging technologies
• Manage team priorities and resources in alignment with the company’s overall I‑Lab strategy and objectives.

• Oversee computational chemistry execution at CROs, including troubleshooting and performance enhancement
• Evaluate and onboard new CROs to improve cost‑efficiency and research quality
• Maintain weekly communication and productivity tracking with CRO teams

• Ph.D. in Computational Chemistry, Cheminformatics, Medicinal Chemistry, or related field; or M.S. with 5+ years of industry experience
• Proven experience in computational support of small‑molecule drug discovery
• Familiarity with AI‑driven drug design
• Proficiency in software packages such as Schrödinger, MOE, Open Eye, Rosetta, and scientific programming (Python, Pipeline Pilot)
• Strong understanding of organic and synthetic chemistry concepts
• Experience managing CRO relationships and external collaboration
• Deep understanding of advancements in drug discovery, emerging technologies, and industry trends, and experience applying this knowledge to enhance research strategies

• Molecular Modeling & Simulation:
  Proficient in structure‑based drug design (SBDD), including molecular docking, molecular dynamics (MD), and free…