Biodegradability Prediction of Fragrant Molecules by Molecular Topology

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• 作者：Vincent Blay ; Jesús Gullón-Soleto ; María Gálvez-Llompart ; Jorge Gálvez ; Ramón García-Domenech
• 刊名：ACS Sustainable Chemistry & Engineering
• 出版年：2016
• 出版时间：August 1, 2016
• 年：2016
• 卷：4
• 期：8
• 页码：4224-4231
• 全文大小：341K
• 年卷期：0
• ISSN：2168-0485

文摘

Biodegradability is a key property in the development of safer fragrances. In this work we present a green methodology for its preliminary assessment. The structure of various fragrant molecules is characterized by computing a large set of topological indices. Those relevant to biodegradability are selected by means of a hybrid stepwise selection method to build a linear classifier. This model is compared with a more complex artificial neural network trained with the indices previously found. After validation, the models show promise for time and cost reduction in the development of new, safer fragrances. The methodology presented could easily be adapted to many quasi-big data problems in R&D environments.