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The binding affinities to human serum albumin for 94 diverse drugs and drug-like compounds were modeled with the descriptors calculated from the molecular structure alone using a quantitative structure-activity relationship (QSAR) technique. The heuristic method (HM) and support vector machine (SVM) were utilized to construct the linear and nonlinear prediction models, leading to a good correlation coefficient (R 2 ) of 0.86 and 0.94 and root-mean-square errors (rms) of 0.212 and 0.134 albumin drug binding affinity units, respectively. Furthermore, the models were evaluated by a 10 compound external test set, yielding R 2 of 0.71 and 0.89 and rms error of 0.430 and 0.222. The specific information described by the heuristic linear model could give some insights into the factors that are likely to govern the binding affinity of the compounds and be used as an aid to the drug design process; however, the prediction results of the nonlinear SVM model seem to be better than that of the HM.

A simple nonlinear model is proposed in this paper to study the solitary wave in a circular magneto-electro-elastic rod. Based on the constitutive relation for transversely isotropic piezoelectric and piezomagnetic materials, combined with the differential equations of motion, we derive the longitudinal wave motion equation in a long circular rod. The nonlinearity considered is geometrically associated with the nonlinear normal strain in the longitudinal rod direction and the transverse Poisson's effect is included by introducing the effective Poisson's ratio. The nonlinear solitary wave equation is solved by the Jacobi elliptic function expansion method and numerical examples demonstrate not only the existence of such a wave but also some interesting characteristics of the solitary wave in the rod made of different multiphase coupled materials.