Webinar: Strategies for Creating AI Ready Chemical Data

May 30, 2021 | News and Events

Date:  Tuesday, June 29rd, 2021

Time:  10:00 AM EST 

In recent years, artificial intelligence (AI) and machine learning (ML) have become important tools to help solve challenges in almost every domain, including science. Prominent examples of application of AI in life sciences and in chemical R&D are, amongst many others,  toxicology prediction of chemical compounds and automated synthesis planning. Unfortunately, many data scientists nowadays spend the majority of their time on preparing data, instead of creating knowledge and building new AI/ML tools and models from the data. What strategies can we apply to make chemical data, such as chemical compound and chemical reaction data, more ready for use by AI? 

In this webinar, Informatics Alliance chemical data experts Gerd Blanke (StructurePendium GmbH) and Thomas Doerner (independent consultant) discuss the following topics with Esben Jannik Bjerrum (Astrazeneca), Andreas Bender (ICB/Nuvisan and Cambridge University) and Ted Slater (Elsevier): 

  • Why do we want chemical data to be AI ready
  • What are the criteria for AI ready chemical data
  • How to capture chemical data in an AI ready way
  • How to improve AI-friendliness of existing chemical data
  • Recommendations for improving the quality of chemical data

About the panelists:

Esben Jannik Bjerrum completed his PhD in Computational Chemistry at Copenhagen University in 2008. He has since worked both in academia as a post.doc, in industry as an IT specialist as well as a self-employed IT consultant. In 2017 his independent research resulted in several contributions to the chemistry deep learning renaissance. Esben joined Astrazeneca in 2018 where he currently works with development of de novo design algorithms and deep learning assisted retrosynthetic planning. He is the lead blogger of cheminformania.com.

Andreas Bender is a Director of Digital Life Sciences at Innovation Campus Berlin (ICB)/Nuvisan and a Reader for Molecular Informatics at the University of Cambridge.  Andreas has been active in the cheminformatics field for more than 10 years, in areas such as virtual screening, and the integrated analysis of chemical and biological data. Andreas received his PhD in Cheminformatics from Cambridge University in 2005, and blogs on AI in Drug Discovery at DrugDiscovery.NET

Ted Slater is Senior Director, Product Management PaaS at Elsevier. He has held senior roles in large pharmaceutical and computing technology companies, content providers, and biotechs. Ted holds master’s degrees in Molecular Biology from the University of California at Riverside, and in Computer Science from New Mexico State University.

About the webinar hosts:

Gerd Blanke is founder of StructurePendium Technologies GmbH. StructurePendium Technologies GmbH offers consulting services in the area of chem- and bioinformatics with a major focus on standardization and normalization of chemical structures and reactions for registration and retrieval processes. These services are provided in the context of database mergers, data transfers between different vendors, and data analytics. For more information, visit StructurePendium Technologies GmbH


Thomas Doerner is an independent consultant and specialist for research informatics in life sciences and chemistry. Located at the interface of R&D and Informatics, Thomas helps his clients in pharma, biotech, and chemistry define, design, and implement solutions that enable scientists, foster more effective R&D, and lay the foundation to achieve better outcomes faster. For more information, visit tdoerner.eu.

About the Informatics Alliance

The Informatics Alliance is a small group of dedicated chem- and bioinformatics experts focusing on serving the life science, agro and chemical industries. Each of us brings many years of experience with research informatics projects and practical implementations. We operate independently but we know and help each other, sharing experiences and expertise, and for bigger projects we join forces, for the benefit of all our clients. With group members based in Europe, the US, Asia, and in four world-leading life science hubs (Boston/Cambridge Massachusetts, Basel Switzerland, Copenhagen Denmark, Shanghai China) Informatics Alliance members can support clients all around the globe.

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