Data Science, Cheminformatics & AI: Lab-in-the-Loop Hit Finding

Novartis Farmacéutica; San Diego (CA); On-site; USD 138,600 - 257,400; Full time

Benefits offered by this job

Health insurance

401(k) with company match

Generous time-off package

Job summary

Novartis Farmacéutica is seeking an innovative scientist to join their Data Science team in San Diego. This role will lead data-driven strategies to accelerate drug discovery and collaborate across disciplines to optimize hit-finding efforts. The ideal candidate will have a PhD in cheminformatics or related field, with extensive experience in data science and high-performance computing.

The position offers a salary range between $138,600 and $257,400 per year, alongside an attractive benefits package including health insurance, 401(k) contributions, and a generous time-off policy.

Qualifications

• 4+ years of experience in drug discovery applying cheminformatics and data science.
• Proficiency in Python and experience in high-performance computing.
• Dedication to interdisciplinary teamwork with strong communication skills.

Responsibilities

• Lead data science strategies for therapeutic discovery workflows.
• Develop and implement in silico hit-finding strategies.
• Ensure best practices in model development and application.

Skills

Cheminformatics

Data science

Machine learning

Python

Scientific communication

Education

PhD in cheminformatics, chemistry, or related field

Tools

Linux-based high-performance computing

SQL

Job description

About the role

The mission of Novartis is to reimagine medicine, and our team exemplifies that mission by consistently pushing the boundaries of drug discovery technology and data science. We interface with biologists, geneticists, chemists, and computational experts daily to execute integrative collaborations and bring first‑in‑class and best‑in‑class drugs to patients with urgent unmet need. We thrive in the earliest phases of drug discovery, partnering with diverse disease areas to nominate the next generation of drug targets and modalities, as well as elucidate complex biological mechanisms and sites of action.

We are seeking an innovative, passionate, and tenacious scientist to join the Data Science team in Discovery Sciences (DSc) at Novartis Biomedical Research in San Diego. As an integral part of our team, you will drive wet/dry lab convergence by leveraging cheminformatics, AI, and data science to accelerate our hit‑finding efforts in early drug discovery projects in strong collaboration with infrastructure, computational, and experimental teams.

Role responsibilities

• Locally lead and execute the data science strategy for Lab‑in‑the‑Loop (LiTL) workflows to accelerate low‑molecular‑weight therapeutic discovery in close collaboration with experimental and computational partners from different departments.
• Champion best practices for model development and deployment within LiTL workflows, including model monitoring and prediction telemetry, in alignment with enterprise model initiatives.
• Develop and execute in silico hit‑finding strategies in synergy with project teams, leveraging internally available as well as external compounds from ultra‑large virtual (Make‑on‑Demand) chemical spaces.
• Ensure best‑practice computational tools are applied to accelerate and diversify hit‑finding in a rapidly evolving field.
• Apply in silico hit‑finding approaches (e.g., cheminformatics, generative AI, Make‑on‑Demand chemistry) with internal multi‑modal data (e.g., structure, chemogenomics, gene expression, imaging) to drive impact in early hit‑finding projects.
• Internalize, develop and apply cutting‑edge in silico methods (e.g., agentic workflows, drug–target interaction modeling) translating methodological innovation into tangible impact on discovery projects.
• Drive the design and implementation of scalable, robust data pipelines for high‑throughput assay data in partnership with informatics and data excellence teams, enabling automated and reproducible hit‑finding workflows.

Essential requirements

• PhD in cheminformatics or chemistry; or a degree in a related field (e.g., chemical biology, physics, or computer science) with demonstrated applicable experience.
• 4+ years of post‑graduate experience applying cheminformatics, data science, and machine learning approaches to hit‑finding in an early drug discovery setting.
• Experience with hit‑finding technologies such as high‑throughput screening and/or advanced phenotypic screening.
• Excellent scientific communication, including the ability to present complex data science concepts in digestible terms to diverse scientific audiences while leveraging innovative data visualization.
• Demonstrated ability to work as part of an interdisciplinary team (i.e., biologists, chemists, data scientists, automation engineers), with proactive and results‑oriented communication skills.
• Dedication to promoting mutual respect, empathy, and positivity in diverse professional settings.
• Strong experience working in Linux‑based high‑performance computing and/or cloud environments.
• Proficiency in the Python scientific ecosystem, along with experience in agent‑based/agentic coding approaches and reproducible research best practices (version control, testing, documentation), databases, and SQL.
• Experience with implementing AI in Lab‑in‑the‑Loop, iterative, or self‑driving lab workflows.
• Experience with Make‑on‑Demand and virtual spaces like Enamine REAL for hit‑finding.

Desirable requirements

• Experience with orchestrating agents, computational tools, and physical automated screening workflows.
• Experience building or integrating workflows into agentic systems for drug discovery.
• Track record of turning project‑specific in silico approaches into reproducible, generalizable workflows that impact hit‑finding.
• Familiarity with some of the following: ligand‑protein docking, generative chemistry, active learning, drug‑target interaction modeling, free energy perturbation.
• Track record of publication in peer‑reviewed journals and/or scientific conferences.

Compensation & benefits

The salary for this position is expected to range between $138,600 and $257,400 USD per year. The final salary offered is determined based on relevant skills and experience, and upon joining Novartis will be reviewed periodically. Novartis may change the published salary range based on company and market factors.

Your compensation will include a performance‑based cash incentive and, depending on the level of the role, eligibility to be considered for annual equity awards. US‑based eligible employees will receive a comprehensive benefits package that includes health, life and disability benefits, a 401(k) with company contribution and match, and a variety of other benefits. In addition, employees are eligible for a generous time‑off package including vacation, personal days, holidays and other leaves.

Location

San Diego, CA – onsite