Modeling the excitation wavelengths (λex) of boronic acids

Abstract

The quantitative structure-property relationship (QSPR) method was used to model the fluorescence excitation wavelengths (lambda(ex)) of 42 boronic acid-based fluorescent biosensors (30 in the training set and 12 in the test set). In this QSPR study, unsupervised forward selection (UFS), stepwise multiple linear regression (SMLR), partial least squares regression (PLS) and associative neural networks (ASNN) were employed to simulate linear and nonlinear models. All models were validated by a test set and Tropsha's validation model. The resulting ASNN nonlinear model demonstrates significant improvement on the predictive ability of the neural network compared to the SMLR and PLS linear models. The descriptors used in the models are discussed in detail. These QSPR models are useful tools for the prediction of fluorescence excitation wavelengths of arylboronic acids.