Molecules

Towards the Development of Synthetic Routes Using Theoretical Calculations: An Application of In Silico Screening to 2, 6-Dimethylchroman-4-one

…, A Miyamoto, T Kuroda, M Sumimoto, H Yamamoto

Index: Hori, Kenji; Sadatomi, Hirotaka; Miyamoto, Atsuo; Kuroda, Takaaki; Sumimoto, Michinori; Yamamoto, Hidetoshi Molecules, 2010 , vol. 15, # 11 p. 8289 - 8304

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Citation Number: 5

Abstract

Abstract This study describes an attempt to develop a synthetic route using theoretical calculations, ie, in silico synthesis route development. The KOSP program created four potential synthetic routes for generating 2, 6-dimethylchroman-4-one. In silico screening of these four synthetic routes was then performed. In silico screening involves theoretical analysis of synthetic routes prior to actual experimental work. A synthetic route using the ...