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Combinatorial Chemistry & High Throughput Screening


ISSN (Print): 1386-2073
ISSN (Online): 1875-5402

Quantitative Structure-Wavelength Relationship Modeling of Porphin -Derivative Photosensitizers

Author(s): Ping Han, Feng Luan, Yuan Gao, Jinjun Wang and Huitao Liu

Volume 14, Issue 7, 2011

Page: [601 - 615] Pages: 15

DOI: 10.2174/138620711796367256

Price: $65


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 R2 EXT = 0.908; Q2 EXT = 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.

Keywords: Absorption wavelength, heuristic method, photosensitizers, porphin derivatives, quantitative structure-property relationship

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