Senior Computational Chemist - Oncology Targeted Discovery

AstraZeneca; Cambridge (MA); Hybrid; USD 125,000 - 187,000; Full time

Benefits offered by this job

Retirement plans

Paid time off

Health, dental, and vision insurance

Short-term incentive bonuses

Equity-based awards

Job summary

AstraZeneca plc in Cambridge, MA seeks a Senior Computational Chemist to guide discovery via structure- and ligand-based design, and AI/ML methods. You will collaborate across chemistry, biology, biophysics, and DMPK to speed design cycles and improve candidate selection.

You will develop and deploy predictive models, explore new modalities, and communicate results to stakeholders, contributing to publications and scientific reputation.

Qualifications

• Ph.D. in computational chemistry or a related field required.
• Deep knowledge of quantum mechanics, MD, SB/LB drug design.
• Experience with AI/ML toolkits for modeling chemical and biological data.

Responsibilities

• Generate hypothesis-driven design using structure, SAR, and biophysical data.
• Apply docking, pharmacophore modeling, and data-driven design to prioritize compounds.
• Build, validate, and deploy predictive AI/ML models for design workflows.
• Develop computational methods for new modalities, including antibodies and conjugates.
• Collaborate with chemistry, biology, DMPK, and safety sciences to align models with project goals.
• Communicate results clearly to internal and external stakeholders.

Skills

Quantum mechanics

Molecular dynamics

Structure-based drug design

Ligand-based drug design

AI/ML toolkits

Education

Ph.D. in computational chemistry or related field

Tools

RDKit

ChemProp

DeepChem

PyTorch

scikit-learn

Job description

Introduction to role

Are you ready to turn bold science into precision therapies that change patients’ lives? As a Senior Computational Chemist, you will harness structure-based design, ligand-based approaches, and modern AI/ML to guide high-impact discovery programs across new modalities. You will help shape how we design and select the next generation of targeted medicines, translating complex data into clear decisions.

Joining a collaborative, cross-functional team of scientists, you will influence strategy from the very first ideas through to candidate selection. You will work at pace with colleagues in medicinal chemistry, biology, biophysics, and beyond to shorten design cycles, raise confidence in our choices, and bring the best molecules forward. How will you apply your expertise to drive smarter experiments and deliver more for patients?

Accountabilities

• Hypothesis-Driven Design: Generate testable design hypotheses, integrating structural insights, SAR, and biophysical data to guide medicinal chemistry and accelerate decision-making.
• Structure- and Ligand-Based Modelling: Apply docking, pharmacophore modeling, and data-driven design to prioritize compounds that improve potency, selectivity, and developability.
• AI/ML Modelling: Build, validate, and deploy predictive models using contemporary toolkits to support high-throughput experiment design and increase hit-to-lead success.
• New Modalities Modelling: Develop and refine computational methods for antibody–drug conjugates and bifunctional, proximity-inducing agents, expanding design capabilities beyond small molecules.
• Cross-Functional Collaboration: Partner closely with medicinal chemistry, biology, biophysics, DMPK, and safety sciences to align models with mechanistic understanding and project goals.
• Scientific Communication: Present clear, compelling results internally and externally, ensuring insights land with stakeholders and contribute to publications and scientific reputation.
• Impact and Progression: Deliver immediate project acceleration while contributing reusable methods, workflows, and best practices that raise the standard of computational chemistry across programs.

Essential Skills/Experience

• A Ph.D. in computational chemistry or a related field.
• Minimum 1 year of experience
• Deep knowledge of one or more areas of computational chemistry, such as quantum mechanics, molecular dynamics, structure-based drug design, or ligand-based drug design.
• Experience with AI/ML software toolkits for modelling chemical and biological data, such as RDKit, ChemProp, DeepChem, PyTorch, and scikit-learn.
• Excellent problem-solving skills, with a proven track record of scientific publications and presentations.

When we put unexpected teams in the same room, we unleash bold thinking with the power to inspire life-changing medicines. In-person working gives us the platform we need to connect, work at pace and challenge perceptions. That's why we work, on average, a minimum of three days per week from the office. But that doesn't mean we're not flexible. We balance the expectation of being in the office while respecting individual flexibility. Join us in our unique and ambitious world.

The annual base pay for this position ranges from 124,713.60 - 187,070.40 USD Annual [80% - 120% ]. Our positions offer eligibility for various incentives—an opportunity to receive short-term incentive bonuses, equity-based awards for salaried roles and commissions for sales roles. Benefits offered include qualified retirement programs, paid time off (i.e., vacation, holiday, and leaves), as well as health, dental, and vision coverage in accordance with the terms of the applicable plans.

Why AstraZeneca

Here you will advance science that matters, supported by significant investment, cutting‑edge technology, and a rich pipeline spanning multiple indications. We bring diverse specialists together to spark ideas, publish in top journals, and partner with leading medical centres—translating discovery into therapies that reach patients faster. You will be empowered to ask bold questions, take smart risks, and see your work move from model to medicine, all within a culture that values kindness alongside ambition.

Date Posted

06-Nov-2026

Closing Date

06-Dec-2026

Our mission is to build an inclusive environment where equal employment opportunities are available to all applicants and employees. In furtherance of that mission, we welcome and consider applications from all qualified candidates, regardless of their protected characteristics. If you have a disability or special need that requires accommodation, please complete the corresponding section in the application form.