Astellas Pharma, Inc.
Overview
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. 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 shape 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. 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:
Education: 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, 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. 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
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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. 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 shape 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. 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:
Education: 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, 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. 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
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