DC Field | Value | Language |
---|---|---|
dc.contributor.author | Lim, Jaechang | ko |
dc.contributor.author | Ryu, Seongok | ko |
dc.contributor.author | Kim, Jin Woo | ko |
dc.contributor.author | Kim, Woo Youn | ko |
dc.date.accessioned | 2018-08-20T07:49:23Z | - |
dc.date.available | 2018-08-20T07:49:23Z | - |
dc.date.created | 2018-08-01 | - |
dc.date.created | 2018-08-01 | - |
dc.date.created | 2018-08-01 | - |
dc.date.issued | 2018-07 | - |
dc.identifier.citation | JOURNAL OF CHEMINFORMATICS, v.10 | - |
dc.identifier.issn | 1758-2946 | - |
dc.identifier.uri | http://hdl.handle.net/10203/244860 | - |
dc.description.abstract | We propose a molecular generative model based on the conditional variational autoencoder for de novo molecular design. It is specialized to control multiple molecular properties simultaneously by imposing them on a latent space. As a proof of concept, we demonstrate that it can be used to generate drug-like molecules with five target properties. We were also able to adjust a single property without changing the others and to manipulate it beyond the range of the dataset. | - |
dc.language | English | - |
dc.publisher | BMC | - |
dc.title | Molecular generative model based on conditional variational autoencoder for de novo molecular design | - |
dc.type | Article | - |
dc.identifier.wosid | 000438259400001 | - |
dc.identifier.scopusid | 2-s2.0-85049867814 | - |
dc.type.rims | ART | - |
dc.citation.volume | 10 | - |
dc.citation.publicationname | JOURNAL OF CHEMINFORMATICS | - |
dc.identifier.doi | 10.1186/s13321-018-0286-7 | - |
dc.contributor.localauthor | Kim, Woo Youn | - |
dc.contributor.nonIdAuthor | Lim, Jaechang | - |
dc.contributor.nonIdAuthor | Kim, Jin Woo | - |
dc.description.isOpenAccess | Y | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordAuthor | Molecular design | - |
dc.subject.keywordAuthor | Conditional variational autoencoder | - |
dc.subject.keywordAuthor | Deep learning | - |
dc.subject.keywordPlus | DRUG DISCOVERY | - |
dc.subject.keywordPlus | CHEMICAL SPACE | - |
dc.subject.keywordPlus | LIBRARIES | - |
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