Cheminformatics Data Scientist

Barcelona-based role / 2 days working from home, 3 days in the office

AstraZeneca has invested heavily in our Augmented Drug Design-Make-Test and Analyse platforms as we seek to deliver better, differentiated candidate drugs into trials, faster, for greater patient benefit. We have made great strides in creating an ecosystem enabling operational and experimental data capture, and in developing AI/ML analytics, AI, and ML services for both traditional small molecules and complex modalities that will pave the way for this transformation. The next stage of this journey involves building a unified scientific data and AI platform with state-of-the-art algorithms and technology that will enable our scientists to design new and safer drugs faster.

We are looking for an experienced cheminformatician who is able to work closely with our scientific community to help grow our multi-therapeutic drug candidate modality capabilities. Your knowledge of chemistry systems and chemistry data representations together with a hands-on approach to addressing novel challenges will contribute to building an industry-leading integrated Drug Discovery IT platform. In Early Science, we have highly skilled scientists generating ideas and performing experiments supporting complex drug discovery projects. Our environment is driven by scientific and technical innovation with a high degree of diversity in workflows, data, vendor solutions, and in-house builds.

Working alongside Computational and Medicinal Chemists, Software and Data Engineers, Architects, and Analysts, you will lead in designing and implementing scientific solutions end-to-end. You will use your scientific knowledge and technical acuity to troubleshoot and provide innovative solutions to ensure smooth experiences for our scientists as well as for the software development and operations teams. Your work will have a direct impact on the science we do, and you have an opportunity to enable our scientists to undertake science that is not possible today.

Accountabilities

You will join a global team of cheminformaticians, scientific software engineers, and devops engineers in our Augmented-DMTA platform and perform the following:

• Be one of a team of subject matter experts of cheminformatics and computational chemistry tools used in drug discovery
• Collaborate with drug discovery scientists, applying your knowledge of informatics systems and chemistry data representations to novel challenges in the drug discovery space
• Understand and propose solutions in a hybrid cloud/on-premise environment including in-house built, SaaS, COTS solutions, demonstrating your scientific knowledge throughout.
• Work closely with scientists in our Early Science therapy areas to understand issues, propose solutions, conduct POCs and rapid fixes.
• Participate in the design and implementation of larger scientific software and data solutions to make our science easier to do, easier to learn from, and offer faster delivery and higher quality across all therapeutic areas
• Contribute to the design and build novel products and features to address long-standing problems in drug discovery with a focus on producing amazing user experiences that are more than the sum of their parts
• Provide subject matter expertise and guidance in expanding the range of therapeutic modality drug candidate types within AstraZeneca systems
• Evangelise and grow adoption in the Research community of solutions that you and your colleagues build and deliver
• Propose and implement changes to our drug discovery data models, and influence core architecture
• Contribute to our solutions while adhering (and learning about) our rigorous engineering practices and discipline: code reviews, automated testing, logging, monitoring, alerting, etc.
• Demonstrate a passion for staying on top of scientific trends, experiment with and learn new technologies, participate in internal & external technology communities, and mentor other members of the cheminformatics community

Essential Skills/Experience

• Expertise in Cheminformatics, ML, or a related field and experience working with one or more cheminformatics toolkits (Biovia, RDKit etc)
• Proven experience of problem-solving and generating of novel solutions in the Cheminformatics space
• Experience in chemistry data standardization, transformation and harmonization combining multiple data sources
• Experience with data pipelining tools often utilized in the cheminformatics space (e.g. Pipeline Pilot, KNIME)
• Experience with working with macromolecule descriptor formats (e.g. HELM)
• Expertise in one or more languages like Python, Java, Node.js with the willingness and ability to quickly adapt to a new language
• Some experience of working with relational and/or NoSQL databases
• Excellent teamworking, verbal, and written communication skills; able to articulate scientific concepts to a wider audience including engineering and IT leadership.
• Maintain an open mind, hunger to learn novel scientific and IT techniques and bring into your everyday work.
   

Desirable Skills/Experience

• Experience in cloud services and tools
• Experience with several Design, Make, Test and Analyse COTS products and vendors
• Experience with ETL tools (either generic or cheminformatics-specific)
• Basic understanding of Machine Learning concepts and MLOps
• Experience with GitOps
• Experience with end-to-end web development with at least one of the web frameworks: FastAPI, Flask, Spring, Django, etc.
• CI/CD experience with some automation tooling like Jenkins, TravisCI, Github actions, etc.
• Experience of working in a matrixed organization and teams based across multiple geographies
• Application of RAG/generative AI solutions to Drug Discovery problems
• Understanding of LIMS and/or laboratory automation systems
   

At AstraZeneca, we combine cutting-edge technology with purposeful work. Our commitment to digital healthcare allows us to explore data and AI while working on new technologies in the cloud. We are at the forefront of innovation, shaping the future of healthcare with the support needed from across the business.

Join us on this exciting journey. Apply now!

Date Posted

Closing Date

AstraZeneca embraces diversity and equality of opportunity.  We are committed to building an inclusive and diverse team representing all backgrounds, with as wide a range of perspectives as possible, and harnessing industry-leading skills.  We believe that the more inclusive we are, the better our work will be.  We welcome and consider applications to join our team from all qualified candidates, regardless of their characteristics.  We comply with all applicable laws and regulations on non-discrimination in employment (and recruitment), as well as work authorization and employment eligibility verification requirements.