Abstract:
In an attempt to develop predictive tools for the determination of the UV maximum absorption wavelength (λmax), QSPR models for λmax of 50 coumarins were developed based ...Show MoreMetadata
Abstract:
In an attempt to develop predictive tools for the determination of the UV maximum absorption wavelength (λmax), QSPR models for λmax of 50 coumarins were developed based on their structures alone. A six-descriptor linear correlation by heuristic method (HM) and a non-linear model using radial basis function neural network (RBFNN) approach were reported. The statistical parameters provided by the HM model (R2 =0.899 F=48.830, RMS=5.159 for the training set and R2 =0.897 F=70.025, RMS=4.143 for the test set) and the RBFNN model (R2=0.926, F=475.097, RMS =4.010 for the training set, and R2=0.801, F=32.108, RMS=6.729 for the test set) indicated satisfactory stability and predictive ability.
Date of Conference: 10-12 August 2010
Date Added to IEEE Xplore: 23 September 2010
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