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Title: Quantitative structure-fluorescence property relationship analysis of a large BODIPY library
Authors: Schüller, A. 
Goh, G.B.
Kim, H. 
Lee, J.-S.
Chang, Y.-T. 
Keywords: Absorption/fluorescence emission wavelength (λabs/λem)
Multiple linear regression (MLR)
Support vector regression (SVR)
Issue Date: 11-Oct-2010
Citation: Schüller, A., Goh, G.B., Kim, H., Lee, J.-S., Chang, Y.-T. (2010-10-11). Quantitative structure-fluorescence property relationship analysis of a large BODIPY library. Molecular Informatics 29 (10) : 717-729. ScholarBank@NUS Repository.
Abstract: A quantitative structure-fluorescence property relationship (QSPR) analysis of a large 288-membered library based on a single fluorescent BODIPY scaffold is presented for the first time. BODIPY is a versatile fluorescent scaffold with outstanding photophysical properties. Absorption (λabs) and fluorescence emission (λem) wavelength maxima were modeled with help of stepwise multiple linear regression (MLR) and support vector regression (SVR). The models were rigorously validated by 10-times 10-fold cross-validation (CV), y-scrambling CV and with an external validation set. Non-linear SVR models (R2 =0.92 and Q2 =0.71 for λabs; R2=0.89 and Q2=0.69 for λem) performed significantly better than linear models. A small root mean squared error (RMSE) of 5.62 nm and 11.07 nm was achieved for λabs and λem, respectively, and confirmed by external validation. A novel intramolecular charge transfer descriptor was developed based on the QSPR analysis and its inclusion in the modeling significantly improved models of λem· We conclude that QSPR is a useful tool for modeling λabs and λem of BODIPY fluorophores and suggest QSPR as an ideal partner for the design of compounds with tailored fluorescence properties in a diversity-oriented fluorescence library approach (DOFLA). © 2010 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
Source Title: Molecular Informatics
ISSN: 18681743
DOI: 10.1002/minf.201000089
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