Issue 9, 2018

Predictive and mechanistic multivariate linear regression models for reaction development

Abstract

Multivariate Linear Regression (MLR) models utilizing computationally-derived and empirically-derived physical organic molecular descriptors are described in this review. Several reports demonstrating the effectiveness of this methodological approach towards reaction optimization and mechanistic interrogation are discussed. A detailed protocol to access quantitative and predictive MLR models is provided as a guide for model development and parameter analysis.

Graphical abstract: Predictive and mechanistic multivariate linear regression models for reaction development

Article information

Article type
Minireview
Submitted
29 Oct 2017
Accepted
22 Jan 2018
First published
23 Jan 2018
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY license

Chem. Sci., 2018,9, 2398-2412

Predictive and mechanistic multivariate linear regression models for reaction development

C. B. Santiago, J. Guo and M. S. Sigman, Chem. Sci., 2018, 9, 2398 DOI: 10.1039/C7SC04679K

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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