Iterative least squares development of discriminant functions for spectroscopic data analysis by pattern recognition. - Lucio Pietrantonio; Peter C. Jurs (Pattern Recognit., 1972)

Generation of Descriptors from Molecular Structures. - W. E. Brugger; A. J. Stuper; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 1976)

ADAPT: A Computer System for Automated Data Analysis Using Pattern Recognition Techniques. - A. J. Stuper; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 1976)

Reliability of Nonparametric Linear Classifers. - A. J. Stuper; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 1976)

Computer-Assisted Computation of Partition Coefficients from Molecular Structures Using Fragment Constants. - J. T. Chou; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 1979)

Computer-assisted studies of molecular structure biological activity relationships. - Peter C. Jurs; Terry R. Stouch; Maria Czerwinski; Javier N. Narvaez (J. Chem. Inf. Comput. Sci., 1985)

A numerical index for characterizing data set separation. - Diana Hunter LaFemina; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 1985)

Monte Carlo studies of the classifications made by nonparametric linear discriminant functions. - Terry R. Stouch; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 1985)

Monte Carlo studies of the classifications made by nonparametric linear discriminant functions. 2. Effects of nonideal data. - Terry R. Stouch; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 1985)

A simple method for the representation, quantification, and comparison of the volumes and shapes of chemical compounds. - Terry R. Stouch; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 1986)

Search for useful graph theoretical invariants of molecular structure. - Milan Randic; Peter J. Hansen; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 1988)

New index for clustering tendency and its application to chemical problems. - Richard G. Lawson; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 1990)

Cluster analysis of acrylates to guide sampling for toxicity testing. - Richard G. Lawson; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 1990)

Computer-assisted prediction of normal boiling points of furans, tetrahydrofurans, and thiophenes. - David T. Stanton; Peter C. Jurs; Martin G. Hicks (J. Chem. Inf. Comput. Sci., 1991)

Mathematica. - Peter C. Jurs (J. Chem. Inf. Comput. Sci., 1992)

Carbon-13 nuclear magnetic resonance spectrum simulation. - Peter C. Jurs; Jon W. Ball; Lawrence S. Anker; Todd L. Friedman (J. Chem. Inf. Comput. Sci., 1992)

Computer-assisted prediction of normal boiling points of pyrans and pyrroles. - David T. Stanton; Leanne M. Egolf; Peter C. Jurs; Martin G. Hicks (J. Chem. Inf. Comput. Sci., 1992)

Computer-assisted study of the relationship between molecular structure and surface tension of organic compounds. - David T. Stanton; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 1992)

Estimation of pKa for organic oxyacids using calculated atomic charges. - Steven L. Dixon; Peter C. Jurs (J. Comput. Chem., 1993)

Prediction of boiling points of organic heterocyclic compounds using regression and neural network techniques. - Leanne M. Egolf; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 1993)

Fast Geometry Optimization Using a Modifed Extended Hückel Method: Results for Molecules Containing H, C, N, O, and F. - Steven L. Dixon; Peter C. Jurs (J. Comput. Chem., 1994)

Prediction of boiling points and critical temperatures of industrially important organic compounds from molecular structure. - Leanne M. Egolf; Matthew D. Wessel; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 1994)

Prediction of Aqueous Solubility of Organic Compounds. - Todd M. Nelson; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 1994)

Automated Descriptor Selection for Quantitative Structure-Activity Relationships Using Generalized Simulated Annealing. - Jon M. Sutter; Steven L. Dixon; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 1995)

Prediction of Normal Boiling Points of Hydrocarbons from Molecular Structure. - Matthew D. Wessel; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 1995)

Prediction of Normal Boiling Points for a Diverse Set of Industrially Important Organic Compounds from Molecular Structure. - Matthew D. Wessel; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 1995)

Simulation of the 13C Nuclear Magnetic Resonance Spectra of Ribonucleosides Using Multiple Linear Regression Analysis and Neural Networks. - Deborah L. Clouser; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 1996)

Computer Assisted Simulation of 13C Nuclear Magnetic Spectra of Monosaccharides. - Brooke E. Mitchell; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 1996)

Prediction of Aqueous Solubility for a Diverse Set of Heteroatom-Containing Organic Compounds Using a Quantitative Structure-Property Relationship. - Jon M. Sutter; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 1996)

Prediction of Supercritical Carbon Dioxide Solubility of Organic Compounds from Molecular Structure. - Heidi L. Engelhardt; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 1997)

Prediction of Autoignition Temperatures of Organic Compounds from Molecular Structure. - Brooke E. Mitchell; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 1997)

Prediction of Infinite Dilution Activity Coefficients of Organic Compounds in Aqueous Solution from Molecular Structure. - Brooke E. Mitchell; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 1998)

Prediction of Aqueous Solubility of Organic Compounds from Molecular Structure. - Brooke E. Mitchell; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 1998)

Prediction of Critical Temperatures and Pressures of Industrially Important Organic Compounds from Molecular Structure. - Brian E. Turner; Chandra L. Costello; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 1998)

Prediction of Human Intestinal Absorption of Drug Compounds from Molecular Structure. - Matthew D. Wessel; Peter C. Jurs; John W. Tolan; Steven M. Muskal (J. Chem. Inf. Comput. Sci., 1998)

Prediction of Methyl Radical Addition Rate Constants from Molecular Structure. - Gregory A. Bakken; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 1999)

Prediction of Hydroxyl Radical Rate Constants from Molecular Structure. - Gregory A. Bakken; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 1999)

Prediction of the Normal Boiling Points of Organic Compounds from Molecular Structures with a Computational Neural Network Model. - Eric S. Goll; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 1999)

Prediction of Vapor Pressures of Hydrocarbons and Halohydrocarbons from Molecular Structure with a Computational Neural Network Model. - Eric S. Goll; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 1999)

Prediction of Inhibition of the Sodium Ion-Proton Antiporter by Benzoylguanidine Derivatives from Molecular Structure. - Gregory W. Kauffman; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 2000)

Quantitative Structure-Property Relationships for the Prediction of Vapor Pressures of Organic Compounds from Molecular Structures. - Heidi Engelhardt McClelland; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 2000)

Prediction of IC50 Values for ACAT Inhibitors from Molecular Structure. - Su J. Patankar; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 2000)

QSARs for 6-Azasteroids as Inhibitors of Human Type 1 5-Reductase: Prediction of Binding Affinity and Selectivity Relative to 3-BHSD. - Gregory A. Bakken; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 2001)

Prediction of C60 Solubilities from Solvent Molecular Structures. - Stephen M. Danauskas; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 2001)

Prediction of Surface Tension, Viscosity, and Thermal Conductivity for Common Organic Solvents Using Quantitative Structure-Property Relationships. - Gregory W. Kauffman; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 2001)

QSAR and k-Nearest Neighbor Classification Analysis of Selective Cyclooxygenase-2 Inhibitors Using Topologically-Based Numerical Descriptors. - Gregory W. Kauffman; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 2001)

Prediction of Aqueous Solubility of Heteroatom-Containing Organic Compounds from Molecular Structure. - Nathan R. McElroy; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 2001)

Development of Quantitative Structure-Activity Relationship and Classification Models for a Set of Carbonic Anhydrase Inhibitors. - Brian E. Mattioni; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 2002)

Prediction of Glass Transition Temperatures from Monomer and Repeat Unit Structure Using Computational Neural Networks. - Brian E. Mattioni; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 2002)

QSAR/QSPR Studies Using Probabilistic Neural Networks and Generalized Regression Neural Networks. - Philip D. Mosier; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 2002)

Prediction of Glycine/NMDA Receptor Antagonist Inhibition from Molecular Structure. - Su J. Patankar; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 2002)

Classification of HIV protease inhibitors on the basis of their antiviral potency using radial basis function neural networks. - Su J. Patankar; Peter C. Jurs (J. Comput. Aided Mol. Des., 2003)

Predicting the Genotoxicity of Secondary and Aromatic Amines Using Data Subsetting To Generate a Model Ensemble. - Brian E. Mattioni; Gregory W. Kauffman; Peter C. Jurs; Laura L. Custer; Stephen K. Durham; Greg M. Pearl (J. Chem. Inf. Comput. Sci., 2003)

Classification of Diverse Organic Compounds That Induce Chromosomal Aberrations in Chinese Hamster Cells. - Nathan R. McElroy; E. D. Thompson; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 2003)

Classification of Inhibitors of Protein Tyrosine Phosphatase 1B Using Molecular Structure Based Descriptors. - Su J. Patankar; Peter C. Jurs (J. Chem. Inf. Comput. Sci., 2003)

Development of QSAR Models To Predict and Interpret the Biological Activity of Artemisinin Analogues. - Rajarshi Guha; Peter C. Jurs (J. Chem. Inf. Model., 2004)

Development of Linear, Ensemble, and Nonlinear Models for the Prediction and Interpretation of the Biological Activity of a Set of PDGFR Inhibitors. - Rajarshi Guha; Peter C. Jurs (J. Chem. Inf. Model., 2004)

Development and Use of Hydrophobic Surface Area (HSA) Descriptors for Computer-Assisted Quantitative Structure-Activity and Structure-Property Relationship Studies. - David T. Stanton; Brian E. Mattioni; James J. Knittel; Peter C. Jurs (J. Chem. Inf. Model., 2004)

Determining the Validity of a QSAR Model - A Classification Approach. - Rajarshi Guha; Peter C. Jurs (J. Chem. Inf. Model., 2005)

Interpreting Computational Neural Network QSAR Models: A Measure of Descriptor Importance. - Rajarshi Guha; Peter C. Jurs (J. Chem. Inf. Model., 2005)

Interpreting Computational Neural Network Quantitative Structure-Activity Relationship Models: A Detailed Interpretation of the Weights and Biases. - Rajarshi Guha; David T. Stanton; Peter C. Jurs (J. Chem. Inf. Model., 2005)

Scalable Partitioning and Exploration of Chemical Spaces Using Geometric Hashing. - Debojyoti Dutta; Rajarshi Guha; Peter C. Jurs; Ting Chen (J. Chem. Inf. Model., 2006)

R-NN Curves: An Intuitive Approach to Outlier Detection Using a Distance Based Method. - Rajarshi Guha; Debojyoti Dutta; Peter C. Jurs; Ting Chen (J. Chem. Inf. Model., 2006)

Local Lazy Regression: Making Use of the Neighborhood to Improve QSAR Predictions. - Rajarshi Guha; Debojyoti Dutta; Peter C. Jurs; Ting Chen (J. Chem. Inf. Model., 2006)