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# Head of AI Drug Discovery


Role Overview for Head of AI Drug Discovery
JRG Partners, a premier HR recruitment firm specializing in connecting top-tier talent with groundbreaking organizations, is thrilled to partner with a pioneering biotechnology company at the forefront of pharmaceutical innovation. We are seeking an exceptional and visionary Head of AI Drug Discovery to lead a transformative initiative that will redefine how new therapeutics are identified, developed, and brought to patients. This pivotal leadership role is based in the vibrant biotech hub of Cambridge, MA, offering an unparalleled opportunity to shape the future of medicine.
In an era where artificial intelligence is revolutionizing every industry, its application in drug discovery holds the promise of accelerating the identification of novel drug candidates, optimizing lead compounds, and predicting clinical outcomes with unprecedented accuracy. As the Head of AI Drug Discovery, you will be instrumental in building, leading, and mentoring a world-class team of AI scientists, computational biologists, cheminformaticians, and data engineers.
You will set the strategic direction for leveraging cutting-edge machine learning and deep learning algorithms to unlock new biological insights, identify novel therapeutic targets, design innovative small molecules and biologics, and ultimately bring life-changing treatments to patients faster.
This role demands a unique blend of deep scientific expertise in drug discovery, a profound understanding of AI/ML technologies, and proven leadership capabilities. You will be responsible for integrating AI across the entire drug discovery pipeline, from target identification and validation to lead optimization, preclinical development, and even informing clinical trial design. Your work will directly impact patient lives, pushing the boundaries of what is possible in pharmaceutical R&D.
If you are a transformative leader passionate about harnessing the power of AI to solve complex biological challenges and accelerate therapeutic breakthroughs, we invite you to explore this extraordinary opportunity.
Key Responsibilities of Head of AI Drug Discovery
As the Head of AI Drug Discovery, your responsibilities will encompass a broad spectrum of strategic, scientific, technical, and leadership duties, driving innovation and operational excellence across the organization:
Strategic Leadership & Vision
Define and execute the overarching strategy for integrating AI/ML technologies into all stages of the drug discovery pipeline, from early research to preclinical development. Stay abreast of advancements in AI-driven drug discovery and computational biology to continuously evolve the company’s approach.
Team Building & Management
Recruit, mentor, and lead a high-performing, interdisciplinary team of AI/ML scientists, data scientists, computational chemists, and biologists. Foster a culture of innovation, collaboration, scientific rigor, and continuous learning.
Research & Development Oversight
Oversee the design, development, and implementation of novel AI/ML models and computational tools for various drug discovery applications, including:

Target identification and validation.
De novo drug design and virtual screening.
Lead optimization (ADME/Tox prediction, potency, selectivity).
Pharmacokinetic/pharmacodynamic (PK/PD) modeling.
Biomarker discovery and patient stratification.
Prediction of drug efficacy and safety profiles.

Data Strategy & Infrastructure
Develop and implement a robust data strategy to collect, integrate, and manage diverse biological, chemical, and clinical datasets. Work closely with IT and data engineering teams to build and maintain scalable computational infrastructure for AI/ML model training and deployment.
Cross-Functional Collaboration
Collaborate extensively with internal research teams (e.g., medicinal chemistry, biology, pharmacology, genomics) to understand their needs, integrate AI solutions, and translate computational predictions into experimental validation.
External Partnerships
Identify and manage external collaborations with academic institutions, technology providers, and contract research organizations (CROs) to leverage external expertise and resources in AI/ML and drug discovery.
Scientific Communication & Publication
Present research findings at internal meetings, scientific conferences, and publish in peer-reviewed journals, enhancing the company’s scientific reputation and attracting top talent.
Intellectual Property
Contribute to the generation of intellectual property through patent applications and trade secrets related to novel AI algorithms and drug candidates.
Budget & Resource Management
Manage departmental budgets, resources, and project timelines effectively to ensure efficient allocation and timely delivery of milestones.
Ethical AI & Compliance
Ensure all AI/ML development and deployment adheres to ethical guidelines, data privacy regulations, and industry best practices.
Requirements for the Head of AI Drug Discovery
To succeed in this challenging yet rewarding role, candidates should possess a robust combination of academic excellence, industry experience, technical proficiency, and exemplary leadership qualities:
Education
Ph.D. in Computational Biology, Bioinformatics, Cheminformatics, Computer Science, Machine Learning, Artificial Intelligence, or a related quantitative scientific discipline.
Experience
Minimum of 10-15 years of progressive experience in drug discovery within the pharmaceutical or biotechnology industry, with at least 5-7 years specifically focused on applying AI/ML to drug discovery challenges.
Leadership
Proven track record of successfully building, leading, and mentoring high-performing teams of scientists and engineers in an industrial R&D setting. Experience managing large-scale projects and delivering significant scientific outcomes.
Deep Scientific Expertise

Extensive knowledge of the entire drug discovery and development process, from target identification to clinical trials.
Strong understanding of molecular biology, biochemistry, pharmacology, and medicinal chemistry principles.
Familiarity with various therapeutic modalities (small molecules, biologics, gene therapies).

AI/ML Proficiency

Expertise in a wide range of machine learning and deep learning techniques (e.g., neural networks, reinforcement learning, Bayesian methods, graph neural networks) and their application to biological and chemical data.
Proficiency in programming languages commonly used in data science (e.g., Python, R) and experience with relevant libraries/frameworks (e.g., TensorFlow, PyTorch, scikit-learn).
Experience with cloud computing platforms (AWS, GCP, Azure) for scalable AI/ML model development and deployment.

Computational Chemistry/Biology Skills

Experience with molecular modeling, molecular dynamics simulations, docking, and virtual screening techniques.
Familiarity with cheminformatics tools and databases (e.g., ChEMBL, PubChem, GDB).
Proficiency in handling large-scale biological datasets (genomics, proteomics, transcriptomics).

Data Management & Engineering
Solid understanding of data governance, data pipelines, and experience working with large, complex, and heterogeneous datasets.
Communication & Interpersonal Skills
Exceptional written and verbal communication skills, with the ability to articulate complex scientific and technical concepts to diverse audiences, from senior leadership to technical teams. Strong interpersonal skills to foster collaboration and influence stakeholders.
Problem-Solving
Demonstrated ability to think strategically, identify critical challenges, and develop innovative solutions in a fast-paced, dynamic environment.
Benefits & Perks Offered
Our client values their employees and offers a comprehensive and highly competitive benefits package designed to attract and retain top talent. As the Head of AI Drug Discovery, you will be eligible for:
Exceptional Compensation
A highly competitive base salary commensurate with experience and impact.
Equity Ownership
Significant equity options or grants, allowing you to share directly in the company’s success and growth.
Robust Health & Wellness
Comprehensive medical, dental, and vision insurance plans for you and your family, with generous employer contributions.
Work-Life Balance
Generous paid time off (PTO), including vacation, sick leave, and company holidays.
Retirement Savings
A 401(k) retirement plan with company matching contributions to help you secure your financial future.
Professional Development
Dedicated budget and opportunities for continuous learning, attending conferences, workshops, and pursuing further education to stay at the cutting edge of AI and drug discovery.
Innovative Culture
Work in a dynamic, intellectually stimulating, and highly collaborative environment that encourages creativity and scientific exploration.
State-of-the-Art Facilities
Access to cutting-edge laboratories, computational resources, and advanced technology.
Impactful Work
The opportunity to make a tangible difference in patient lives by accelerating the discovery of new medicines.
Relocation Assistance
For qualified candidates, comprehensive relocation support to ease your transition to the Cambridge, MA area.
How to Apply
If you are a visionary leader passionate about leveraging artificial intelligence to revolutionize drug discovery and possess the qualifications outlined above, we encourage you to apply immediately. This is a unique opportunity to join a pioneering company and make a profound impact on the future of medicine.
Please submit your comprehensive resume and a compelling cover letter detailing your relevant experience, leadership philosophy, and vision for AI in drug discovery. Highlight specific achievements and contributions that align with the requirements of this role.
Applications should be submitted through the JRG Partners career portal or by contacting our dedicated recruitment team directly. For more information on JRG Partners’ expertise in this sector, please visit our Life Sciences AI Recruitment practice area page.
JRG Partners and our client are equal opportunity employers and value diversity at our companies. We do not discriminate on the basis of race, religion, color, national origin, gender, sexual orientation, age, marital status, veteran status, or disability status.