Enhancing reaction-based de novo design using a multi-label reaction class recommender (English)
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In:
Journal of Computer-Aided Molecular Design
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34
, 7
; 783-803
;
2020
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ISSN:
- Article (Journal) / Electronic Resource
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Title:Enhancing reaction-based de novo design using a multi-label reaction class recommender
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Contributors:Ghiandoni, Gian Marco ( author ) / Bodkin, Michael J. ( author ) / Chen, Beining ( author ) / Hristozov, Dimitar ( author ) / Wallace, James E. A. ( author ) / Webster, James ( author ) / Gillet, Valerie J. ( author )
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Published in:Journal of Computer-Aided Molecular Design ; 34, 7 ; 783-803
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Publisher:
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- New search for: Springer Science + Business Media B.V
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Place of publication:Dordrecht [u.a.]
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Publication date:2020
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ISSN:
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ZDBID:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 34, Issue 7
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 709
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Artificial intelligence in chemistry and drug designBrown, Nathan / Ertl, Peter / Lewis, Richard / Luksch, Torsten / Reker, Daniel / Schneider, Nadine et al. | 2020
- 717
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Validating the validation: reanalyzing a large-scale comparison of deep learning and machine learning models for bioactivity predictionRobinson, Matthew C. / Glen, Robert C. / Lee, Alpha A. et al. | 2020
- 731
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Revealing cytotoxic substructures in molecules using deep learningWebel, Henry E. / Kimber, Talia B. / Radetzki, Silke / Neuenschwander, Martin / Nazaré, Marc / Volkamer, Andrea et al. | 2020
- 747
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BRADSHAW: a system for automated molecular designGreen, Darren V. S. / Pickett, Stephen / Luscombe, Chris / Senger, Stefan / Marcus, David / Meslamani, Jamel / Brett, David / Powell, Adam / Masson, Jonathan et al. | 2019
- 767
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Correction to: BRADSHAW: a system for automated molecular designGreen, Darren V. S. / Pickett, Stephen / Luscombe, Chris / Senger, Stefan / Marcus, David / Meslamani, Jamel / Brett, David / Powell, Adam / Masson, Jonathan et al. | 2019
- 769
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Focused Library Generator: case of Mdmx inhibitorsXia, Zhonghua / Karpov, Pavel / Popowicz, Grzegorz / Tetko, Igor V. et al. | 2019
- 783
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Enhancing reaction-based de novo design using a multi-label reaction class recommenderGhiandoni, Gian Marco / Bodkin, Michael J. / Chen, Beining / Hristozov, Dimitar / Wallace, James E. A. / Webster, James / Gillet, Valerie J. et al. | 2020
- 805
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Diversifying chemical libraries with generative topographic mappingLin, Arkadii / Beck, Bernd / Horvath, Dragos / Marcou, Gilles / Varnek, Alexandre et al. | 2019