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. Topological and geometrical, as well as quantum mechanical energy-related and charge distribution-related descriptors generated from CODESSA, were selected to describe the molecules. Principal component analysis (PCA) was used to select the training set. Six techniques: multiple linear regression (MLR), multivariate adaptive regression splines (MARS), radial basis function neural networks (RBFNN), general regression neural networks (GRNN), projection pursuit regression (PPR) and support vector machine (SVM) were used to establish QSAR models for two data sets: anti-HIV-1 activity and HIV-1 reverse transcriptase binding affinity. Results showed that PPR and SVM models provided powerful capacity of prediction.
Hu
Rongjing
R
Department of Chemistry, Lanzhou University, Lanzhou, Gansu 730000, PR China.
Doucet
Jean-Pierre
JP
Delamar
Michel
M
Zhang
Ruisheng
R
D054303:HIV Reverse Transcriptase / Q000737:chemistry* / Q000494:pharmacology; D016571:Neural Networks, Computer; D009570:Nitriles / Q000737:chemistry* / Q000494:pharmacology; D025341:Principal Component Analysis; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis
D009570:Nitriles; C014356:benzonitrile; C514824:reverse transcriptase, Human immunodeficiency virus 1; D054303:HIV Reverse Transcriptase