Generative AI for graph-based drug design: Recent advances and the way forward

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dc.contributorAalto-yliopistofi
dc.contributorAalto Universityen
dc.contributor.authorGarg, Vikasen_US
dc.contributor.departmentDepartment of Computer Scienceen
dc.contributor.groupauthorComputer Science Professorsen
dc.contributor.groupauthorComputer Science - Artificial Intelligence and Machine Learning (AIML)en
dc.contributor.groupauthorProfessorship Garg Vikasen
dc.date.accessioned2024-02-07T08:20:30Z
dc.date.available2024-02-07T08:20:30Z
dc.date.issued2024-02en_US
dc.description.abstractDiscovering new promising molecule candidates that could translate into effective drugs is a key scientific pursuit. However, factors such as the vastness and discreteness of the molecular search space pose a formidable technical challenge in this quest. AI-driven generative models can effectively learn from data, and offer hope to streamline drug design. In this article, we review state of the art in generative models that operate on molecular graphs. We also shed light on some limitations of the existing methodology and sketch directions to harness the potential of AI for drug design tasks going forward.en
dc.description.versionPeer revieweden
dc.format.extent8
dc.format.extent1-8
dc.format.mimetypeapplication/pdfen_US
dc.identifier.citationGarg, V 2024, ' Generative AI for graph-based drug design: Recent advances and the way forward ', Current Opinion in Structural Biology, vol. 84, 102769, pp. 1-8 . https://doi.org/10.1016/j.sbi.2023.102769en
dc.identifier.doi10.1016/j.sbi.2023.102769en_US
dc.identifier.issn0959-440X
dc.identifier.otherPURE UUID: a7325110-3a4e-4448-9bc0-6ceede9ce4caen_US
dc.identifier.otherPURE ITEMURL: https://research.aalto.fi/en/publications/a7325110-3a4e-4448-9bc0-6ceede9ce4caen_US
dc.identifier.otherPURE LINK: http://www.scopus.com/inward/record.url?scp=85183715751&partnerID=8YFLogxKen_US
dc.identifier.otherPURE FILEURL: https://research.aalto.fi/files/135722870/Generative_AI_for_graph-based_drug_design.pdfen_US
dc.identifier.urihttps://aaltodoc.aalto.fi/handle/123456789/126706
dc.identifier.urnURN:NBN:fi:aalto-202402072365
dc.language.isoenen
dc.publisherElsevier
dc.relation.ispartofseriesCurrent Opinion in Structural Biologyen
dc.relation.ispartofseriesVolume 84en
dc.rightsopenAccessen
dc.titleGenerative AI for graph-based drug design: Recent advances and the way forwarden
dc.typeA2 Katsausartikkeli tieteellisessä aikakauslehdessäfi
dc.type.versionpublishedVersion
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