title: Quantitative structure-wavelength relationship modeling of porphin: derivative photosensitizers.
abstract: A linear quantitative structure-visible light absorption wavelength (λ) relationship model for one hundred and forty-two photosensitizers was proposed using heuristic method and multiple linear regression analysis. The statistical parameters of the model were R2 = 0.916; F = 372.16; and RMSE = 5.0873. A fivefold cross-validation algorithm was applied, and the results indicated that the model has a satisfactory statistical stability and validity. The proposed model was evaluated for predictive ability with an external validation set, and the statistical parameters obtained were and R2EXT = 0.908; Q2EXT = 0.897; F = 118.14; and RMSEEXT = 5.6338 for the external test set. The results obtained demonstrated that the simple linear quantitative structure-wavelength relationship model was robust and satisfactory. It could be a feasible and effective tool for predicting λ of photosensitizers, which is an important parameter for their effect on photodynamic therapy for cancer, and could be a potential way for instructing synthesis of this kind of new photosensitizers.
authors: Department of Applied Chemistry, Yantai University, P. R. China.
authors: Ping
authors: P
authors: Han
authors: Feng
authors: F
authors: Luan
authors: Yuan
authors: Y
authors: Gao
authors: Jinjun
authors: J
authors: Wang
authors: Huitao
authors: H
authors: Liu