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.
- This article is part of the themed collections: Most popular 2018-2019 organic chemistry articles and Editor's choice - Paolo Melchiorre