Predictive and mechanistic multivariate linear regression models for reaction development
Celine B. Santiago, Jing-Yao Guo, Matthew S. Sigman · Chemical Science · 2018
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.