Computational Chemist Lead

Astellas Pharma • Watertown, MA

74d

About The Position

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 successful candidate will lead strategy across multiple programs and shapes the computational chemistry platform/standards in Innovation Lab, working closely with global teams. As Computational Chemist, you will be expected to contribute across multiple therapeutic areas and drug discovery efforts across various modalities including small molecules, proteins, bifunctional degraders, and biologics.

Requirements

• 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 Schrodinger, MOE, OpenEye, 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.

Nice To Haves

• Experience in cryptic pocket identification and virtual screening for challenging targets.
• Familiar with scripting languages like Python and platforms such as Schrödinger, MOE, and KNIME.

Responsibilities

• 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.
• Make recommendations on compound progression, integrate new platforms and tools, and make Go/No-Go decisions on compound progression, setting project goals and defining plans.
• Design novel compounds based on ADME and SAR principles; optimize lead molecules for potency, selectivity, and pharmacokinetics.
• 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.
• Work closely with medicinal chemistry, biology, pharmacology, protein science, and preclinical teams to ensure drug candidates meet efficacy and safety standards.
• Identify and protect IP through patent filings and strategic documentation.
• Foster a collaborative, transparent, and creative team environment that drives innovation and invention.
• Explore and apply cutting-edge technologies and global scientific trends to enhance research capabilities.
• 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.

Benefits

• Medical, Dental and Vision Insurance
• Generous Paid Time Off options, including Vacation, Sick time, plus national holidays including Heritage Days, and Summer and Winter Breaks
• 401(k) match and annual company contribution
• Company paid life insurance
• Annual Corporate Bonus and Quarterly Sales Incentive for eligible positions
• Long Term Incentive Plan for eligible positions
• Referral bonus program

What This Job Offers

• Job Type: Full-time
• Career Level: Senior
• Education Level: Ph.D. or professional degree
• Number of Employees: 5,001-10,000 employees