AI3SD Video: Machine learning and AI for drug design
AI3SD Video: Machine learning and AI for drug design
Artificial Intelligence has become impactful during the last few years in chemistry and the life sciences, pushing the scientific boundaries forward as exemplified by the recent success of AlphaFold2.
In this presentation I will provide an overview of how AI have impacted drug design in the last few years, where we are now and what progress we can reasonably expect in the coming years. The presentation will have a focus on deep learning based molecular de novo design, however, also aspects of synthesis prediction, molecular property predictions and chemistry automation will be covered.
AI, AI3SD Event, Artificial Intelligence, Chemistry, Drug Discovery, Machine Intelligence, Machine Learning, Materials Discovery, ML, Scientific Discovery
Engkvist, Ola
ef744a32-ad64-4815-a76e-27423977cb1e
Frey, Jeremy G.
ba60c559-c4af-44f1-87e6-ce69819bf23f
Kanza, Samantha
b73bcf34-3ff8-4691-bd09-aa657dcff420
Niranjan, Mahesan
5cbaeea8-7288-4b55-a89c-c43d212ddd4f
3 November 2021
Engkvist, Ola
ef744a32-ad64-4815-a76e-27423977cb1e
Frey, Jeremy G.
ba60c559-c4af-44f1-87e6-ce69819bf23f
Kanza, Samantha
b73bcf34-3ff8-4691-bd09-aa657dcff420
Niranjan, Mahesan
5cbaeea8-7288-4b55-a89c-c43d212ddd4f
Engkvist, Ola
(2021)
AI3SD Video: Machine learning and AI for drug design.
Frey, Jeremy G., Kanza, Samantha and Niranjan, Mahesan
(eds.)
AI3SD Autumn Seminar Series 2021.
13 Oct - 15 Dec 2021.
(doi:10.5258/SOTON/AI3SD0161).
Record type:
Conference or Workshop Item
(Other)
Abstract
Artificial Intelligence has become impactful during the last few years in chemistry and the life sciences, pushing the scientific boundaries forward as exemplified by the recent success of AlphaFold2.
In this presentation I will provide an overview of how AI have impacted drug design in the last few years, where we are now and what progress we can reasonably expect in the coming years. The presentation will have a focus on deep learning based molecular de novo design, however, also aspects of synthesis prediction, molecular property predictions and chemistry automation will be covered.
Video
AI3SDAutumnSeminar-031121-OlaEngkvist
- Version of Record
More information
Published date: 3 November 2021
Additional Information:
Dr Ola Engkvist is head of Molecular AI in Discovery Sciences, AstraZeneca R&D. He did his PhD in computational chemistry at Lund University followed by a postdoc at Cambridge University. After working for two biotech companies he joined AstraZeneca in 2004. He currently lead the Molecular AI department, where the focus is to develop novel methods for ML/AI in drug design , productionalize the methods and apply the methods to AstraZeneca’s small molecules drug discovery portfolio. His main research interests are deep learning based molecular de novo design, synthetic route prediction and large scale molecular property predictions. He has published over 100 peer-reviewed scientific publications. He is adjunct professor in machine learning and AI for drug design at Chalmers University of Technology and a trustee of Cambridge Crystallographic Data Center.
Venue - Dates:
AI3SD Autumn Seminar Series 2021, 2021-10-13 - 2021-12-15
Keywords:
AI, AI3SD Event, Artificial Intelligence, Chemistry, Drug Discovery, Machine Intelligence, Machine Learning, Materials Discovery, ML, Scientific Discovery
Identifiers
Local EPrints ID: 452736
URI: http://eprints.soton.ac.uk/id/eprint/452736
PURE UUID: 70cb1cdb-404a-48d8-9902-772e6a93526b
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Date deposited: 17 Dec 2021 17:42
Last modified: 17 Mar 2024 03:51
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Author:
Ola Engkvist
Editor:
Mahesan Niranjan
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