Associate Principal Chemoinformaticist: AI-Driven Discovery

AstraZeneca; Sweden; On-site; SEK 900,000 - 1,200,000; Full time

Job summary

AstraZeneca in Gothenburg, Sweden is hiring a Chemoinformatician (Associate Principal Scientist) to advance computational chemistry, ML, and AI-enabled drug discovery across BioPharma projects.

You will work with cross-disciplinary teams to develop data pipelines, design models, and perform SAR analyses to improve potency and ADMET properties of drug compounds. The role offers opportunities to publish and access to high-performance computing and state-of-the-art software.

Qualifications

• PhD (or equivalent experience) in computational chemistry, chemistry, pharmacology, or a related field with a strong computational background.
• Deep knowledge of machine learning and deep learning techniques, especially generative design, QSAR or reaction prediction.
• Strong experience applying ML/AI in drug discovery, particularly with ligand-based design methods.
• Programming skills (Python, Perl, C, C++, Java, R) and cheminformatics toolkits (RDKit, OpenEye).
• Knowledge of data standards (SMILES/SMARTS, InChI, SDF) and ML frameworks (scikit-learn, PyTorch, TensorFlow).
• Experience with cloud basics and computational workflows.

Responsibilities

• Apply computational chemistry and AI approaches to deliver data pipelines, design and SAR analysis to improve potency and ADMET properties.
• Collaborate with medicinal chemists and multidisciplinary teams across discovery phases.
• Identify improvement areas in computational sciences and help implement advances in active programs.
• Publish original research and reviews; stay current with literature.

Skills

Machine learning

Deep learning

Python

C/C++

Java

R

RDKit

OpenEye

SMILES/SMARTS

InChI

SDF

ML frameworks

Cloud computing

Education

PhD in computational chemistry

Tools

RDKit

OpenEye

Job description

AstraZeneca in Gothenburg, Sweden is hiring a Chemoinformatician (Associate Principal Scientist) to advance computational chemistry, ML, and AI-enabled drug discovery across BioPharma projects.

You will work with cross-disciplinary teams to develop data pipelines, design models, and perform SAR analyses to improve potency and ADMET properties of drug compounds. The role offers opportunities to publish and access to high-performance computing and state-of-the-art software.