Job Description

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Computational Chemist Lead

Do you want to be part of an inclusive team that works to develop innovative therapies for patients? Every day, we are driven to develop and deliver innovative and effective new medicines to patients and physicians. If you want to be part of this exciting work, you belong at Astellas!

Astellas Pharma Inc. is a pharmaceutical company conducting business in more than 70 countries around the world. We are committed to turning innovative science into medical solutions that bring value and hope to patients and their families. Keeping our focus on addressing unmet medical needs and conducting our business with ethics and integrity enables us to improve the health of people throughout the world. For more information on Astellas, please visit our website at .

Astellas is announcing a Computational Chemist Lead opportunity at their Astellas Innovation Management (AIM) site in Cambridge, MA.

Purpose

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.

Essential Job Responsibilities

• 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
• Can make recommendations on compound progression, integrate new platforms and tools and can make Go/No-Go decisions on compound progression, 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

CRO Management

• 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

Qualifications

Required:

• 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, and experience applying this knowledge to enhance research strategies.

Technical Expertise

• Molecular Modeling & Simulation: Proficient in structure-based drug design (SBDD), including molecular docking, molecular dynamics (MD), and free energy perturbation (FEP).
• Skilled in homology modeling, pharmacophore modeling, and quantum mechanics/molecular mechanics (QM/MM) methods.
• Experienced in cryptic pocket identification and virtual screening for challenging targets
• Chemoinformatics & Data Science: Applies cheminformatics tools to analyze structure-activity relationships (SAR), ADME/Tox profiles, and compound clustering.
• Uses machine learning (ML) and AI-driven platforms for compound prioritization, generative design, and predictive modeling.
• Familiar with scripting languages like Python and platforms such as Schrödinger, MOE, and KNIME
• Drug Discovery Integration: Designs and optimizes small molecules for potency, selectivity, and pharmacokinetics.
• Collaborates with medicinal chemists, biologists, and pharmacologists to guide compound progression from hit to lead

Skills

• Strong collaboration and teamwork abilities.
• Excellent oral and written communication in English.
• Strategic thinking and problem-solving capabilities
• Strong communication and influencing skills
• Highly collaborative win-win mindset is essential

Working Environment

• This position is based in Cambridge, MA and will require on-site work.

Salary Range :

$119,000 - $187,000 (Final compensation will be determined based on a variety of factors, including but not limited to skills, experience and organizational equity considerations)

Benefits

• Medical, Dental and Vision Insurance
• Generous Paid Time Off options, including Vacation and Sick time, plus national holidays including year-end shut down
• 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
• Company fleet vehicle for eligible positions
• Referral bonus program

Category Innovation Incubation Lab US

Astellas is committed to equality of opportunity in all aspects of employment.

EOE including Disability/Protected Veterans

If you have questions about this posting, please contact support@lensa.com

Job Tags

Full time,

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