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Foley, DJ, Nelson, A orcid.org/0000-0003-3886-363X and Marsden, SP (2016) Evaluating New Chemistry to Drive Molecular Discovery: Fit for Purpose? Angewandte Chemie International Edition, 55 (44). pp. 13650-13657. ISSN 1433-7851
Abstract
As our understanding of the impact of specific molecular properties on applications in discovery-based disciplines improves, the extent to which published synthetic methods meet (or do not meet) desirable criteria is ever clearer. Herein, we show how the application of simple (and in many cases freely available) computational tools can be used to develop a semiquantitative understanding of the potential of new methods to support molecular discovery. This analysis can, among other things, inform the design of improved substrate scoping studies; direct the prioritization of specific exemplar structures for synthesis; and substantiate claims of potential future applications for new methods.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2016 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited. |
Keywords: | computational tools; lead-oriented synthesis; molecular discovery; molecular properties; synthetic chemistry |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemistry (Leeds) > Organic Chemistry (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 11 Jul 2016 10:51 |
Last Modified: | 06 Oct 2017 15:01 |
Published Version: | https://doi.org/10.1002/anie.201604193 |
Status: | Published |
Publisher: | Wiley |
Identification Number: | 10.1002/anie.201604193 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:101969 |
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Evaluating New Chemistry to Drive Molecular Discovery: Fit for Purpose? (deposited 11 Jul 2016 10:51)
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