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Accurate quantitative structure-property relationship model to predict the solubility of C60 in various solvents based on a novel approach using a least-squares support vector machine.
A least-squares support vector machine (LSSVM) was used for the first time as a novel machine-learning technique for the prediction of the solubility of C60 in a large number of diverse solventsExpand
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QSAR models for 2-amino-6-arylsulfonylbenzonitriles and congeners HIV-1 reverse transcriptase inhibitors based on linear and nonlinear regression methods.
A quantitative structure-activity relationship study of a series of HIV-1 reverse transcriptase inhibitors (2-amino-6-arylsulfonylbenzonitriles and their thio and sulfinyl congeners) was performed.Expand
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CoMFA and CoMSIA 3D-QSAR studies on quionolone caroxylic acid derivatives inhibitors of HIV-1 integrase.
A series of quionolone caroxylic acid derivatives inhibitors of HIV-1 integrase were subjected to three-dimensional quantitative structure-activity relationship (3D-QSAR) studies using theExpand
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Comparative Study of QSAR/QSPR Correlations Using Support Vector Machines, Radial Basis Function Neural Networks, and Multiple Linear Regression
TLDR
Support vector machines (SVMs) were used to develop QSAR models that correlate molecular structures to their toxicity and bioactivities. Expand
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Prediction of Milk/Plasma Drug Concentration (M/P) Ratio Using Support Vector Machine (SVM) Method
PurposeDevelopment of reliable computational models to predict/classify milk-to-plasma (M/P) drug concentration ratio remains a challenging object. Support vector machine (SVM) method, as a newExpand
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Prediction of the Isoelectric Point of an Amino Acid Based on GA-PLS and SVMs
TLDR
The support vector machine (SVM), as a novel type of a learning machine, for the first time, was used to develop a QSPR model that relates the structures of 35 amino acids to their isoelectric point. Expand
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Application of artificial neural networks for the simultaneous determination of a mixture of fluorescent dyes by synchronous fluorescence
A new technique is proposed for the simultaneous analysis of a mixture of the fluorescent dyes Fluorescein, Rhodamine 6G and Rhodamine B by two kinds of artificial neural networks (ANNs): backExpand
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Receptor- and ligand-based 3D-QSAR study for a series of non-nucleoside HIV-1 reverse transcriptase inhibitors.
Molecular modeling of a series of HIV reverse transcriptase (RT) non-nucleoside inhibitors (2-amino-6-arylsulfonylbenzonitriles and their thio and sulfinyl congeners) was carried out by comparativeExpand
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Radial basis function neural network-based QSPR for the prediction of critical temperature
Abstract A QSPR study was performed to develop models that relate the structures of 856 organic compounds to their critical temperatures. Molecular descriptors derived solely from structure were usedExpand
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Prediction of Programmed-temperature Retention Values of Naphthas by Wavelet Neural Networks
TLDR
The wavelet neural network (WNN) was used to predict the programmed-temperature retention values of naphthas. Expand
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