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Journal Articles
- 2006
[j65]Debojyoti Dutta, Rajarshi Guha, Peter C. Jurs, Ting Chen:
Scalable Partitioning and Exploration of Chemical Spaces Using Geometric Hashing. J. Chem. Inf. Model. 46(1): 321-333 (2006)- [j64]Rajarshi Guha, Debojyoti Dutta, Peter C. Jurs, Ting Chen:
R-NN Curves: An Intuitive Approach to Outlier Detection Using a Distance Based Method. J. Chem. Inf. Model. 46(4): 1713-1722 (2006) - [j63]Rajarshi Guha, Debojyoti Dutta, Peter C. Jurs, Ting Chen:
Local Lazy Regression: Making Use of the Neighborhood to Improve QSAR Predictions. J. Chem. Inf. Model. 46(4): 1836-1847 (2006) - 2005
- [j62]Rajarshi Guha, Peter C. Jurs:
Determining the Validity of a QSAR Model - A Classification Approach. J. Chem. Inf. Model. 45(1): 65-73 (2005) - [j61]Rajarshi Guha, Peter C. Jurs:
Interpreting Computational Neural Network QSAR Models: A Measure of Descriptor Importance. J. Chem. Inf. Model. 45(3): 800-806 (2005) - [j60]Rajarshi Guha, David T. Stanton, Peter C. Jurs:
Interpreting Computational Neural Network Quantitative Structure-Activity Relationship Models: A Detailed Interpretation of the Weights and Biases. J. Chem. Inf. Model. 45(4): 1109-1121 (2005) - 2004
- [j59]David T. Stanton, Brian E. Mattioni, James J. Knittel, Peter C. Jurs:
Development and Use of Hydrophobic Surface Area (HSA) Descriptors for Computer-Assisted Quantitative Structure-Activity and Structure-Property Relationship Studies. J. Chem. Inf. Model. 44(3): 1010-1023 (2004) - [j58]Rajarshi Guha, Peter C. Jurs:
Development of QSAR Models To Predict and Interpret the Biological Activity of Artemisinin Analogues. J. Chem. Inf. Model. 44(4): 1440-1449 (2004) - [j57]Rajarshi Guha, Peter C. Jurs:
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. 44(6): 2179-2189 (2004) - 2003
- [j56]Su J. Patankar, Peter C. Jurs:
Classification of HIV protease inhibitors on the basis of their antiviral potency using radial basis function neural networks. J. Comput. Aided Mol. Des. 17(2-4): 155-171 (2003) - [j55]Su J. Patankar, Peter C. Jurs:
Classification of Inhibitors of Protein Tyrosine Phosphatase 1B Using Molecular Structure Based Descriptors. J. Chem. Inf. Comput. Sci. 43(3): 885-899 (2003) - [j54]Brian E. Mattioni, Gregory W. Kauffman, Peter C. Jurs, Laura L. Custer, Stephen K. Durham, Greg M. Pearl:
Predicting the Genotoxicity of Secondary and Aromatic Amines Using Data Subsetting To Generate a Model Ensemble. J. Chem. Inf. Comput. Sci. 43(3): 949-963 (2003) - [j53]Nathan R. McElroy, E. D. Thompson, Peter C. Jurs:
Classification of Diverse Organic Compounds That Induce Chromosomal Aberrations in Chinese Hamster Cells. J. Chem. Inf. Comput. Sci. 43(6): 2111-2119 (2003) - 2002
- [j52]Brian E. Mattioni, Peter C. Jurs:
Development of Quantitative Structure-Activity Relationship and Classification Models for a Set of Carbonic Anhydrase Inhibitors. J. Chem. Inf. Comput. Sci. 42(1): 94-102 (2002) - [j51]Brian E. Mattioni, Peter C. Jurs:
Prediction of Glass Transition Temperatures from Monomer and Repeat Unit Structure Using Computational Neural Networks. J. Chem. Inf. Comput. Sci. 42(2): 232-240 (2002) - [j50]Su J. Patankar, Peter C. Jurs:
Prediction of Glycine/NMDA Receptor Antagonist Inhibition from Molecular Structure. J. Chem. Inf. Comput. Sci. 42(5): 1053-1068 (2002) - [j49]Philip D. Mosier, Peter C. Jurs:
QSAR/QSPR Studies Using Probabilistic Neural Networks and Generalized Regression Neural Networks. J. Chem. Inf. Comput. Sci. 42(6): 1460-1470 (2002) - 2001
- [j48]Gregory W. Kauffman, Peter C. Jurs:
Prediction of Surface Tension, Viscosity, and Thermal Conductivity for Common Organic Solvents Using Quantitative Structure-Property Relationships. J. Chem. Inf. Comput. Sci. 41(2): 408-418 (2001) - [j47]Stephen M. Danauskas, Peter C. Jurs:
Prediction of C60 Solubilities from Solvent Molecular Structures. J. Chem. Inf. Comput. Sci. 41(2): 419-424 (2001) - [j46]Nathan R. McElroy, Peter C. Jurs:
Prediction of Aqueous Solubility of Heteroatom-Containing Organic Compounds from Molecular Structure. J. Chem. Inf. Comput. Sci. 41(5): 1237-1247 (2001) - [j45]Gregory A. Bakken, Peter C. Jurs:
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. 41(5): 1255-1265 (2001) - [j44]Gregory W. Kauffman, Peter C. Jurs:
QSAR and k-Nearest Neighbor Classification Analysis of Selective Cyclooxygenase-2 Inhibitors Using Topologically-Based Numerical Descriptors. J. Chem. Inf. Comput. Sci. 41(6): 1553-1560 (2001) - 2000
- [j43]Su J. Patankar, Peter C. Jurs:
Prediction of IC50 Values for ACAT Inhibitors from Molecular Structure. J. Chem. Inf. Comput. Sci. 40(3): 706-723 (2000) - [j42]Gregory W. Kauffman, Peter C. Jurs:
Prediction of Inhibition of the Sodium Ion-Proton Antiporter by Benzoylguanidine Derivatives from Molecular Structure. J. Chem. Inf. Comput. Sci. 40(3): 753-761 (2000) - [j41]Heidi Engelhardt McClelland, Peter C. Jurs:
Quantitative Structure-Property Relationships for the Prediction of Vapor Pressures of Organic Compounds from Molecular Structures. J. Chem. Inf. Comput. Sci. 40(4): 967-975 (2000) - 1999
- [j40]Gregory A. Bakken, Peter C. Jurs:
Prediction of Methyl Radical Addition Rate Constants from Molecular Structure. J. Chem. Inf. Comput. Sci. 39(3): 508-514 (1999) - [j39]Eric S. Goll, Peter C. Jurs:
Prediction of the Normal Boiling Points of Organic Compounds from Molecular Structures with a Computational Neural Network Model. J. Chem. Inf. Comput. Sci. 39(6): 974-983 (1999) - [j38]Gregory A. Bakken, Peter C. Jurs:
Prediction of Hydroxyl Radical Rate Constants from Molecular Structure. J. Chem. Inf. Comput. Sci. 39(6): 1064-1075 (1999) - [j37]Eric S. Goll, Peter C. Jurs:
Prediction of Vapor Pressures of Hydrocarbons and Halohydrocarbons from Molecular Structure with a Computational Neural Network Model. J. Chem. Inf. Comput. Sci. 39(6): 1081-1089 (1999) - 1998
- [j36]Brooke E. Mitchell, Peter C. Jurs:
Prediction of Infinite Dilution Activity Coefficients of Organic Compounds in Aqueous Solution from Molecular Structure. J. Chem. Inf. Comput. Sci. 38(2): 200-209 (1998) - [j35]Brooke E. Mitchell, Peter C. Jurs:
Prediction of Aqueous Solubility of Organic Compounds from Molecular Structure. J. Chem. Inf. Comput. Sci. 38(3): 489-496 (1998) - [j34]Brian E. Turner, Chandra L. Costello, Peter C. Jurs:
Prediction of Critical Temperatures and Pressures of Industrially Important Organic Compounds from Molecular Structure. J. Chem. Inf. Comput. Sci. 38(4): 639-645 (1998) - [j33]Matthew D. Wessel, Peter C. Jurs, John W. Tolan, Steven M. Muskal:
Prediction of Human Intestinal Absorption of Drug Compounds from Molecular Structure. J. Chem. Inf. Comput. Sci. 38(4): 726-735 (1998) - 1997
- [j32]Heidi L. Engelhardt, Peter C. Jurs:
Prediction of Supercritical Carbon Dioxide Solubility of Organic Compounds from Molecular Structure. J. Chem. Inf. Comput. Sci. 37(3): 478-484 (1997) - [j31]Brooke E. Mitchell, Peter C. Jurs:
Prediction of Autoignition Temperatures of Organic Compounds from Molecular Structure. J. Chem. Inf. Comput. Sci. 37(3): 538-547 (1997) - 1996
- [j30]Brooke E. Mitchell, Peter C. Jurs:
Computer Assisted Simulation of 13C Nuclear Magnetic Spectra of Monosaccharides. J. Chem. Inf. Comput. Sci. 36(1): 58-64 (1996) - [j29]Jon M. Sutter, Peter C. Jurs:
Prediction of Aqueous Solubility for a Diverse Set of Heteroatom-Containing Organic Compounds Using a Quantitative Structure-Property Relationship. J. Chem. Inf. Comput. Sci. 36(1): 100-107 (1996) - [j28]Deborah L. Clouser, Peter C. Jurs:
Simulation of the 13C Nuclear Magnetic Resonance Spectra of Ribonucleosides Using Multiple Linear Regression Analysis and Neural Networks. J. Chem. Inf. Comput. Sci. 36(2): 168-172 (1996) - 1995
- [j27]Matthew D. Wessel, Peter C. Jurs:
Prediction of Normal Boiling Points of Hydrocarbons from Molecular Structure. J. Chem. Inf. Comput. Sci. 35(1): 68-76 (1995) - [j26]Jon M. Sutter, Steven L. Dixon, Peter C. Jurs:
Automated Descriptor Selection for Quantitative Structure-Activity Relationships Using Generalized Simulated Annealing. J. Chem. Inf. Comput. Sci. 35(1): 77-84 (1995) - [j25]Matthew D. Wessel, Peter C. Jurs:
Prediction of Normal Boiling Points for a Diverse Set of Industrially Important Organic Compounds from Molecular Structure. J. Chem. Inf. Comput. Sci. 35(5): 841-850 (1995) - 1994
- [j24]Steven L. Dixon, Peter C. Jurs:
Fast Geometry Optimization Using a Modifed Extended Hückel Method: Results for Molecules Containing H, C, N, O, and F. J. Comput. Chem. 15(7): 733-746 (1994) - [j23]Todd M. Nelson
, Peter C. Jurs:
Prediction of Aqueous Solubility of Organic Compounds. J. Chem. Inf. Comput. Sci. 34(3): 601-609 (1994) - [j22]Leanne M. Egolf, Matthew D. Wessel, Peter C. Jurs:
Prediction of boiling points and critical temperatures of industrially important organic compounds from molecular structure. J. Chem. Inf. Comput. Sci. 34(4): 947-956 (1994) - 1993
- [j21]Steven L. Dixon, Peter C. Jurs:
Estimation of pKa for organic oxyacids using calculated atomic charges. J. Comput. Chem. 14(12): 1460-1467 (1993) - [j20]Leanne M. Egolf, Peter C. Jurs:
Prediction of boiling points of organic heterocyclic compounds using regression and neural network techniques. J. Chem. Inf. Comput. Sci. 33(4): 616-625 (1993) - 1992
- [j19]David T. Stanton, Peter C. Jurs:
Computer-assisted study of the relationship between molecular structure and surface tension of organic compounds. J. Chem. Inf. Comput. Sci. 32(1): 109-115 (1992) - [j18]Peter C. Jurs, Jon W. Ball, Lawrence S. Anker, Todd L. Friedman:
Carbon-13 nuclear magnetic resonance spectrum simulation. J. Chem. Inf. Comput. Sci. 32(4): 272-278 (1992) - [j17]David T. Stanton, Leanne M. Egolf, Peter C. Jurs, Martin G. Hicks:
Computer-assisted prediction of normal boiling points of pyrans and pyrroles. J. Chem. Inf. Comput. Sci. 32(4): 306-316 (1992) - [j16]Peter C. Jurs:
Mathematica. J. Chem. Inf. Comput. Sci. 32(4): 388-391 (1992) - 1991
- [j15]David T. Stanton, Peter C. Jurs, Martin G. Hicks:
Computer-assisted prediction of normal boiling points of furans, tetrahydrofurans, and thiophenes. J. Chem. Inf. Comput. Sci. 31(2): 301-310 (1991) - [j14]Richard G. Lawson, Peter C. Jurs:
Cluster analysis of acrylates to guide sampling for toxicity testing. J. Chem. Inf. Comput. Sci. 31(2): 361 (1991) - 1990
- [j13]Richard G. Lawson, Peter C. Jurs:
New index for clustering tendency and its application to chemical problems. J. Chem. Inf. Comput. Sci. 30(1): 36-41 (1990) - [j12]Richard G. Lawson, Peter C. Jurs:
Cluster analysis of acrylates to guide sampling for toxicity testing. J. Chem. Inf. Comput. Sci. 30(2): 137-144 (1990) - 1988
- [j11]Milan Randic, Peter J. Hansen, Peter C. Jurs:
Search for useful graph theoretical invariants of molecular structure. J. Chem. Inf. Comput. Sci. 28(2): 60-68 (1988) - 1986
- [j10]Terry R. Stouch, Peter C. Jurs:
A simple method for the representation, quantification, and comparison of the volumes and shapes of chemical compounds. J. Chem. Inf. Comput. Sci. 26(1): 4-12 (1986) - 1985
- [j9]Terry R. Stouch, Peter C. Jurs:
Monte Carlo studies of the classifications made by nonparametric linear discriminant functions. J. Chem. Inf. Comput. Sci. 25(1): 45-50 (1985) - [j8]Terry R. Stouch, Peter C. Jurs:
Monte Carlo studies of the classifications made by nonparametric linear discriminant functions. 2. Effects of nonideal data. J. Chem. Inf. Comput. Sci. 25(2): 92-98 (1985) - [j7]Peter C. Jurs, Terry R. Stouch, Maria Czerwinski, Javier N. Narvaez:
Computer-assisted studies of molecular structure biological activity relationships. J. Chem. Inf. Comput. Sci. 25(3): 296-308 (1985) - [j6]Diana Hunter LaFemina, Peter C. Jurs:
A numerical index for characterizing data set separation. J. Chem. Inf. Comput. Sci. 25(4): 386-388 (1985) - 1979
- [j5]J. T. Chou, Peter C. Jurs:
Computer-Assisted Computation of Partition Coefficients from Molecular Structures Using Fragment Constants. J. Chem. Inf. Comput. Sci. 19(3): 172-178 (1979) - 1976
- [j4]A. J. Stuper, Peter C. Jurs:
ADAPT: A Computer System for Automated Data Analysis Using Pattern Recognition Techniques. J. Chem. Inf. Comput. Sci. 16(2): 99-105 (1976) - [j3]W. E. Brugger, A. J. Stuper, Peter C. Jurs:
Generation of Descriptors from Molecular Structures. J. Chem. Inf. Comput. Sci. 16(2): 105-110 (1976) - [j2]A. J. Stuper, Peter C. Jurs:
Reliability of Nonparametric Linear Classifers. J. Chem. Inf. Comput. Sci. 16(4): 238-241 (1976) - 1972
- [j1]Lucio Pietrantonio, Peter C. Jurs:
Iterative least squares development of discriminant functions for spectroscopic data analysis by pattern recognition. Pattern Recognit. 4(4): 391-400 (1972)
Coauthor Index
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