Journal article
CropCSM: Designing safe and potent herbicides with graph-based signatures
DEV Pires, KA Stubbs, JS Mylne, DB Ascher
Briefings in Bioinformatics | OXFORD UNIV PRESS | Published : 2022
DOI: 10.1093/bib/bbac042
Abstract
Herbicides have revolutionised weed management, increased crop yields and improved profitability allowing for an increase in worldwide food security. Their widespread use, however, has also led to a rise in resistance and concerns about their environmental impact. Despite the need for potent and safe herbicidal molecules, no herbicide with a new mode of action has reached the market in 30 years. Although development of computational approaches has proven invaluable to guide rational drug discovery pipelines, leading to higher hit rates and lower attrition due to poor toxicity, little has been done in contrast for herbicide design. To fill this gap, we have developed cropCSM, a computational ..
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Awarded by Jack Brockhoff Foundation
Awarded by National Health and Medical Research Council of Australia
Awarded by Australian Research Council (ARC)
Awarded by ARC
Funding Acknowledgements
D.B.A. andD.E.V.P. werefundedbythe Jack Brockhoff Foundation(JBF4186,2016) andanInvestigatorGrantfromthe National Health and Medical Research Council (NHMRC) of Australia(GNT1174405). Supportedinpartbythe Victorian Government's Operational Infrastructure Support Program. Theauthors thank Philippe Herveand Bruce Lee from Nexgen Plants for fruitful discussions as well as Julie Leroux, Joel Haywood, Kirill Sukhoverkov and Kalia Bernath Levin for acquiring the 4,513 data points used to train crop CSM. To acquire the dataset, we also thank for funding the UWA Office of Industry and Innovation Pathfinder Funding Scheme, the Australian Research Council (ARC) for a Future Fellowship (FT120100013) toJ.S.M., Nexgen Plants Pty Ltd andARCgrantDP190101048toJ. S.M. andK.A.S.