Statistical methods and parameters: Tools to generate and evaluate theoretical in silico models
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[1] Nina Nikolova-Jeliazkova,et al. QSAR Applicability Domain Estimation by Projection of the Training Set in Descriptor Space: A Review , 2005, Alternatives to laboratory animals : ATLA.
[2] Boris Mirkin,et al. A Measure of Domain of Applicability for QSAR Modelling Based on Intelligent K-Means Clustering , 2007 .
[3] L. Pardo,et al. Molecular determinants of MAO selectivity in a series of indolylmethylamine derivatives: biological activities, 3D-QSAR/CoMFA analysis, and computational simulation of ligand recognition. , 2000, Journal of medicinal chemistry.
[4] S. Weisberg. Plots, transformations, and regression , 1985 .
[5] V. Nguyen-Cong,et al. Using multivariate adaptive regression splines to QSAR studies of dihydroartemisinin derivatives. , 1996, European journal of medicinal chemistry.
[6] W. Massy. Principal Components Regression in Exploratory Statistical Research , 1965 .
[7] S. Wold,et al. Partial least squares analysis with cross‐validation for the two‐class problem: A Monte Carlo study , 1987 .
[8] Paola Gramatica,et al. Principles of QSAR models validation: internal and external , 2007 .
[9] Joshua M. Stuart,et al. MICROARRAY EXPERIMENTS : APPLICATION TO SPORULATION TIME SERIES , 1999 .
[10] Takahiro Suzuki,et al. Classification of Environmental Estrogens by Physicochemical Properties Using Principal Component Analysis and Hierarchical Cluster Analysis , 2001, J. Chem. Inf. Comput. Sci..
[11] Márcia M. C. Ferreira,et al. Basic validation procedures for regression models in QSAR and QSPR studies: theory and application , 2009 .
[12] W. Dunn,et al. Genetic Partial Least Squares in QSAR , 1996 .
[13] Jürgen Bajorath,et al. Molecular Descriptors for Effective Classification of Biologically Active Compounds Based on Principal Component Analysis Identified by a Genetic Algorithm , 2000, J. Chem. Inf. Comput. Sci..
[14] Anton J. Hopfinger,et al. Application of Genetic Function Approximation to Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships , 1994, J. Chem. Inf. Comput. Sci..
[15] Nikolai S. Zefirov,et al. QSAR for Boiling Points of "Small" Sulfides. Are the "High-Quality Structure-Property-Activity Regressions" the Real High Quality QSAR Models? , 2001, J. Chem. Inf. Comput. Sci..
[16] Hervé Abdi,et al. Partial least squares methods: partial least squares correlation and partial least square regression. , 2013, Methods in molecular biology.
[17] A. Jain,et al. Validation of QSAR Models-Strategies and Importance , 2011 .
[18] G Schneider,et al. Artificial neural networks for computer-based molecular design. , 1998, Progress in biophysics and molecular biology.
[19] H. Kubinyi,et al. Three-dimensional quantitative similarity-activity relationships (3D QSiAR) from SEAL similarity matrices. , 1998, Journal of medicinal chemistry.
[20] J. Habbema,et al. Internal validation of predictive models: efficiency of some procedures for logistic regression analysis. , 2001, Journal of clinical epidemiology.
[21] David Hartsough,et al. Toward an Optimal Procedure for Variable Selection and QSAR Model Building , 2001, J. Chem. Inf. Comput. Sci..
[22] Arnold J. Stromberg,et al. Computing the Exact Least Median of Squares Estimate and Stability Diagnostics in Multiple Linear Regression , 1993, SIAM J. Sci. Comput..
[23] Kunal Roy,et al. Exploring 2D and 3D QSARs of 2,4-diphenyl-1,3-oxazolines for ovicidal activity against Tetranychus urticae , 2009 .
[24] Rajarshi Guha,et al. Determining the Validity of a QSAR Model - A Classification Approach , 2005, J. Chem. Inf. Model..
[25] Airfares 2002Q,et al. MULTIPLE LINEAR REGRESSION , 2006, Statistical Methods for Biomedical Research.
[26] Ulf Norinder,et al. Single and domain mode variable selection in 3D QSAR applications , 1996 .
[27] A. Tropsha,et al. Beware of q2! , 2002, Journal of molecular graphics & modelling.
[28] Kunal Roy,et al. On some aspects of validation of predictive quantitative structure–activity relationship models , 2007, Expert opinion on drug discovery.