Enhancing reaction-based de novo design using a multi-label reaction class recommender

Ghiandoni, G.M., Bodkin, M.J., Chen, B. et al. (4 more authors) (2020) Enhancing reaction-based de novo design using a multi-label reaction class recommender. Journal of Computer-Aided Molecular Design. ISSN 0920-654X

Abstract

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Authors/Creators:
Copyright, Publisher and Additional Information: © 2020 The Author(s). This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.
Keywords: de novo design; reaction class recommender; multi-label classification; reaction vector
Dates:
  • Accepted: 13 February 2020
  • Published (online): 28 February 2020
Institution: The University of Sheffield
Academic Units: The University of Sheffield > Faculty of Social Sciences (Sheffield) > Information School (Sheffield)
Depositing User: Symplectic Sheffield
Date Deposited: 19 Feb 2020 15:45
Last Modified: 10 Mar 2020 16:02
Status: Published online
Publisher: Springer
Refereed: Yes
Identification Number: https://doi.org/10.1007/s10822-020-00300-6

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