Peter C. Jurs

According to our database1, Peter C. Jurs authored at least 64 papers between 1972 and 2006.

Collaborative distances:
  • Dijkstra number2 of four.
  • Erdős number3 of four.

Timeline

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Bibliography

2006
Local Lazy Regression: Making Use of the Neighborhood to Improve QSAR Predictions.
J. Chem. Inf. Model., 2006

<i>R</i>-NN Curves: An Intuitive Approach to Outlier Detection Using a Distance Based Method.
J. Chem. Inf. Model., 2006

Scalable Partitioning and Exploration of Chemical Spaces Using Geometric Hashing.
J. Chem. Inf. Model., 2006

2005
Interpreting Computational Neural Network Quantitative Structure-Activity Relationship Models: A Detailed Interpretation of the Weights and Biases.
J. Chem. Inf. Model., 2005

Interpreting Computational Neural Network QSAR Models: A Measure of Descriptor Importance.
J. Chem. Inf. Model., 2005

Determining the Validity of a QSAR Model - A Classification Approach.
J. Chem. Inf. Model., 2005

2004
Development and Use of Hydrophobic Surface Area (HSA) Descriptors for Computer-Assisted Quantitative Structure-Activity and Structure-Property Relationship Studies.
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.
J. Chem. Inf. Model., 2004

Development of QSAR Models To Predict and Interpret the Biological Activity of Artemisinin Analogues.
J. Chem. Inf. Model., 2004

2003
Classification of Inhibitors of Protein Tyrosine Phosphatase 1B Using Molecular Structure Based Descriptors.
J. Chem. Inf. Comput. Sci., 2003

Classification of Diverse Organic Compounds That Induce Chromosomal Aberrations in Chinese Hamster Cells.
J. Chem. Inf. Comput. Sci., 2003

Predicting the Genotoxicity of Secondary and Aromatic Amines Using Data Subsetting To Generate a Model Ensemble.
J. Chem. Inf. Comput. Sci., 2003

Classification of HIV protease inhibitors on the basis of their antiviral potency using radial basis function neural networks.
J. Comput. Aided Mol. Des., 2003

2002
Prediction of Glycine/NMDA Receptor Antagonist Inhibition from Molecular Structure.
J. Chem. Inf. Comput. Sci., 2002

QSAR/QSPR Studies Using Probabilistic Neural Networks and Generalized Regression Neural Networks.
J. Chem. Inf. Comput. Sci., 2002

Prediction of Glass Transition Temperatures from Monomer and Repeat Unit Structure Using Computational Neural Networks.
J. Chem. Inf. Comput. Sci., 2002

Development of Quantitative Structure-Activity Relationship and Classification Models for a Set of Carbonic Anhydrase Inhibitors.
J. Chem. Inf. Comput. Sci., 2002

2001
Prediction of Aqueous Solubility of Heteroatom-Containing Organic Compounds from Molecular Structure.
J. Chem. Inf. Comput. Sci., 2001

QSAR and k-Nearest Neighbor Classification Analysis of Selective Cyclooxygenase-2 Inhibitors Using Topologically-Based Numerical Descriptors.
J. Chem. Inf. Comput. Sci., 2001

Prediction of Surface Tension, Viscosity, and Thermal Conductivity for Common Organic Solvents Using Quantitative Structure-Property Relationships.
J. Chem. Inf. Comput. Sci., 2001

Prediction of C60 Solubilities from Solvent Molecular Structures.
J. Chem. Inf. Comput. Sci., 2001

QSARs for 6-Azasteroids as Inhibitors of Human Type 1 5-Reductase: Prediction of Binding Affinity and Selectivity Relative to 3-BHSD.
J. Chem. Inf. Comput. Sci., 2001

2000
Prediction of IC50 Values for ACAT Inhibitors from Molecular Structure.
J. Chem. Inf. Comput. Sci., 2000

Quantitative Structure-Property Relationships for the Prediction of Vapor Pressures of Organic Compounds from Molecular Structures.
J. Chem. Inf. Comput. Sci., 2000

Prediction of Inhibition of the Sodium Ion-Proton Antiporter by Benzoylguanidine Derivatives from Molecular Structure.
J. Chem. Inf. Comput. Sci., 2000

1999
Prediction of Vapor Pressures of Hydrocarbons and Halohydrocarbons from Molecular Structure with a Computational Neural Network Model.
J. Chem. Inf. Comput. Sci., 1999

Prediction of the Normal Boiling Points of Organic Compounds from Molecular Structures with a Computational Neural Network Model.
J. Chem. Inf. Comput. Sci., 1999

Prediction of Hydroxyl Radical Rate Constants from Molecular Structure.
J. Chem. Inf. Comput. Sci., 1999

Prediction of Methyl Radical Addition Rate Constants from Molecular Structure.
J. Chem. Inf. Comput. Sci., 1999

1998
Prediction of Human Intestinal Absorption of Drug Compounds from Molecular Structure.
J. Chem. Inf. Comput. Sci., 1998

Prediction of Critical Temperatures and Pressures of Industrially Important Organic Compounds from Molecular Structure.
J. Chem. Inf. Comput. Sci., 1998

Prediction of Aqueous Solubility of Organic Compounds from Molecular Structure.
J. Chem. Inf. Comput. Sci., 1998

Prediction of Infinite Dilution Activity Coefficients of Organic Compounds in Aqueous Solution from Molecular Structure.
J. Chem. Inf. Comput. Sci., 1998

1997
Prediction of Autoignition Temperatures of Organic Compounds from Molecular Structure.
J. Chem. Inf. Comput. Sci., 1997

Prediction of Supercritical Carbon Dioxide Solubility of Organic Compounds from Molecular Structure.
J. Chem. Inf. Comput. Sci., 1997

1996
Prediction of Aqueous Solubility for a Diverse Set of Heteroatom-Containing Organic Compounds Using a Quantitative Structure-Property Relationship.
J. Chem. Inf. Comput. Sci., 1996

Computer Assisted Simulation of 13C Nuclear Magnetic Spectra of Monosaccharides.
J. Chem. Inf. Comput. Sci., 1996

Simulation of the 13C Nuclear Magnetic Resonance Spectra of Ribonucleosides Using Multiple Linear Regression Analysis and Neural Networks.
J. Chem. Inf. Comput. Sci., 1996

1995
Prediction of Normal Boiling Points for a Diverse Set of Industrially Important Organic Compounds from Molecular Structure.
J. Chem. Inf. Comput. Sci., 1995

Prediction of Normal Boiling Points of Hydrocarbons from Molecular Structure.
J. Chem. Inf. Comput. Sci., 1995

Automated Descriptor Selection for Quantitative Structure-Activity Relationships Using Generalized Simulated Annealing.
J. Chem. Inf. Comput. Sci., 1995

1994
Prediction of Aqueous Solubility of Organic Compounds.
J. Chem. Inf. Comput. Sci., 1994

Prediction of boiling points and critical temperatures of industrially important organic compounds from molecular structure.
J. Chem. Inf. Comput. Sci., 1994

Fast Geometry Optimization Using a Modifed Extended Hückel Method: Results for Molecules Containing H, C, N, O, and F.
J. Comput. Chem., 1994

1993
Prediction of boiling points of organic heterocyclic compounds using regression and neural network techniques.
J. Chem. Inf. Comput. Sci., 1993

Estimation of p<i>K</i><sub>a</sub> for organic oxyacids using calculated atomic charges.
J. Comput. Chem., 1993

1992
Computer-assisted study of the relationship between molecular structure and surface tension of organic compounds.
J. Chem. Inf. Comput. Sci., 1992

Computer-assisted prediction of normal boiling points of pyrans and pyrroles.
J. Chem. Inf. Comput. Sci., 1992

Carbon-13 nuclear magnetic resonance spectrum simulation.
J. Chem. Inf. Comput. Sci., 1992

Mathematica.
J. Chem. Inf. Comput. Sci., 1992

1991
Computer-assisted prediction of normal boiling points of furans, tetrahydrofurans, and thiophenes.
J. Chem. Inf. Comput. Sci., 1991

Cluster analysis of acrylates to guide sampling for toxicity testing.
J. Chem. Inf. Comput. Sci., 1991

1990
New index for clustering tendency and its application to chemical problems.
J. Chem. Inf. Comput. Sci., 1990

1988
Search for useful graph theoretical invariants of molecular structure.
J. Chem. Inf. Comput. Sci., 1988

1986
A simple method for the representation, quantification, and comparison of the volumes and shapes of chemical compounds.
J. Chem. Inf. Comput. Sci., 1986

1985
Monte Carlo studies of the classifications made by nonparametric linear discriminant functions. 2. Effects of nonideal data.
J. Chem. Inf. Comput. Sci., 1985

Monte Carlo studies of the classifications made by nonparametric linear discriminant functions.
J. Chem. Inf. Comput. Sci., 1985

A numerical index for characterizing data set separation.
J. Chem. Inf. Comput. Sci., 1985

Computer-assisted studies of molecular structure biological activity relationships.
J. Chem. Inf. Comput. Sci., 1985

1979
Computer-Assisted Computation of Partition Coefficients from Molecular Structures Using Fragment Constants.
J. Chem. Inf. Comput. Sci., 1979

1976
Reliability of Nonparametric Linear Classifers.
J. Chem. Inf. Comput. Sci., 1976

ADAPT: A Computer System for Automated Data Analysis Using Pattern Recognition Techniques.
J. Chem. Inf. Comput. Sci., 1976

Generation of Descriptors from Molecular Structures.
J. Chem. Inf. Comput. Sci., 1976

1972
Iterative least squares development of discriminant functions for spectroscopic data analysis by pattern recognition.
Pattern Recognit., 1972


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