Predicting the emission wavelength of organic molecules using a combinatorial QSAR and machine learning approach.

ABSTRACT: Organic fluorescent molecules play critical roles in fluorescence inspection, biological probes, and labeling indicators. More than ten thousand organic fluorescent molecules were imported in this study, followed by a machine learning based approach for extracting the intrinsic structural characteristics that were found to correlate with the fluorescence emission. A systematic informatics procedure was introduced, starting from descriptor cleaning, descriptor space reduction, and statistical-meaningful regression to build a broad and valid model for estimating the fluorescence emission wavelength. The least absolute shrinkage and selection operator (Lasso) regression coupling with the random forest model was finally reported as the numerical predictor as well as being fulfilled with the st

SUBMITTER: Ye ZR 

PROVIDER: S-EPMC9054811 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature