Predictive modeling of visible-light azo-photoswitches' properties using structural features.

ABSTRACT: In this manuscript we present the strategy for modeling photoswitch properties (maximum absorption wavelength and thermal half-life of photoisomers) of visible-light azo-photoswitches using structural data. We compile a comprehensive data set from literature sources and perform a rigorous benchmark to select the best feature type and modeling approach. The fragment counts have demonstrated the best performance in the benchmark for both properties. We validate the models in cross-validation and on an external set. The predictions of absorption wavelengths for this set are highly accurate; on the other hand, the model for thermal half-life is less reliable, likely due to the modest size of the data set related to half-life of photoisomers, although consensus modeling approach allows to impro

SUBMITTER: Byadi S 

PROVIDER: S-EPMC11963326 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature