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dc.contributor.authorZheng, Shuangjia
dc.contributor.authorYan, Xin
dc.contributor.authorGu, Qiong
dc.contributor.authorYang, Yuedong
dc.contributor.authorDu, Yunfei
dc.contributor.authorLu, Yutong
dc.contributor.authorXu, Jun
dc.date.accessioned2019-09-10T04:48:21Z
dc.date.available2019-09-10T04:48:21Z
dc.date.issued2019
dc.identifier.issn1758-2946
dc.identifier.doi10.1186/s13321-019-0328-9
dc.identifier.urihttp://hdl.handle.net/10072/387190
dc.description.abstractBiogenic compounds are important materials for drug discovery and chemical biology. In this work, we report a quasi-biogenic molecule generator (QBMG) to compose virtual quasi-biogenic compound libraries by means of gated recurrent unit recurrent neural networks. The library includes stereo-chemical properties, which are crucial features of natural products. QMBG can reproduce the property distribution of the underlying training set, while being able to generate realistic, novel molecules outside of the training set. Furthermore, these compounds are associated with known bioactivities. A focused compound library based on a given chemotype/scaffold can also be generated by this approach combining transfer learning technology. This approach can be used to generate virtual compound libraries for pharmaceutical lead identification and optimization.
dc.description.peerreviewedYes
dc.languageEnglish
dc.language.isoeng
dc.publisherBMC
dc.relation.ispartofissue1
dc.relation.ispartofjournalJournal of Cheminformatics
dc.relation.ispartofvolume11
dc.subject.fieldofresearchMacromolecular and Materials Chemistry
dc.subject.fieldofresearchcode0303
dc.subject.keywordsScience & Technology
dc.subject.keywordsPhysical Sciences
dc.subject.keywordsTechnology
dc.subject.keywordsChemistry, Multidisciplinary
dc.subject.keywordsComputer Science, Information Systems
dc.titleQBMG: quasi-biogenic molecule generator with deep recurrent neural network
dc.typeJournal article
dc.type.descriptionC1 - Articles
dcterms.bibliographicCitationZheng, S; Yan, X; Gu, Q; Yang, Y; Du, Y; Lu, Y; Xu, J, QBMG: quasi-biogenic molecule generator with deep recurrent neural network, Journal of Cheminformatics, 2019, 11 (1)
dcterms.dateAccepted2019-01-09
dcterms.licensehttp://creativecommons.org/licenses/by/4.0/
dc.date.updated2019-09-10T04:46:09Z
dc.description.versionVersion of Record (VoR)
gro.rights.copyright© The Author(s) 2019. This article is distributed under the terms of the Creative Commons Attribution 4.0 International License, which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.
gro.hasfulltextFull Text
gro.griffith.authorYang, Yuedong


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