Jurs Research Group

1995 1996 1997 1998 1999 2000 2001 2002 2003 2004

Last Update August 2004

1995

J.M. Sutter, M.D. Wessel, P.C. Jurs, Prediction of Chemical Properties of Organic Compounds from Molecular Structure, PittCon, March 6, 1995.

D.L. Clouser, P.C. Jurs, Simulation of 13C NMR Spectra of Trisaccharides Using Multiple Linear Regression Analysis and Neural Networks, A.C.S., Anaheim, CA, April 4, 1995.

P.C. Jurs, Prediction of Chemical Properties of Organic Compounds from Molecular Structure, 4th Scandinavian Symposium on Chemometrics, Lund, Sweden, June 12-16, 1995.

P.C. Jurs, Prediction of Properties of Organic Compounds from Molecular Structure, 7th International Conference on Fluid Properties and Phase Equilibria for Chemical Process Design, Snowmass, June 18-23, 1995.

P.C. Jurs, Prediction of Reduced Ion Mobility Constants from Molecular Structure, 4th International Workshop on Ion Mobility Spectrometry, Cambridge, England, August 6-9, 1995.

B.E. Mitchell, P.C. Jurs, Computer Assisted Simulation of 13C Nuclear Magnetic Resonance Spectra of Monosaccharides, ACS Meeting, Chicago, August 1995.

J.M. Sutter, P.C. Jurs, Prediction of Aqueous Solubility for a Diverse Set of Heteroatom-Containing Organic Compounds Using A Quantitative Structure-Activity Relationship, ACS Meeting, Chicago, August 1995.

M.D. Wessel, P.C. Jurs, Prediction of Normal Boiling Points from Structural Information for a Diverse Set of Heteroatom-Containing Organic Compounds, ACS Meeting, Chicago, August 1995.

M.D. Wessel, J.M. Sutter, P.C. Jurs, Prediction of Reduced Ion Mobility Constants from Molecular Structure, Scientific Conference on Chemical and Biological Defense Research, Edgewood Proving Ground, MD, Nov. 15, 1995.

1996

John Cahir, Mike Dooris, Peter Jurs, Faculty Workload Accountability: A Case Study at Penn State University, AAHE Meeting, Atlanta, Jan 20

P.C. Jurs, Neural Networks Applied to Quantitative Structure-Property Relationship Problems, ACS Meeting, New Orleans, March 24

J.M. Sutter, H.L. Engelhardt, P.C. Jurs, Studies of Solution Properties of Organic Compounds by Quantitative Structure-Property Relationships, ACS Meeting, New Orleans, Mar 25

P.C. Jurs, Prediction of Chemical Properties of Organic Compounds from Molecular Structure, 13th Triangle Chromatography Symposium, North Carolina State University, Raleigh, May 16

P.C. Jurs, Prediction of Retention of Organic Compounds from Molecular Structure, Analysdagarna, Swedish Chemical Society, Stockholm University, Stockholm, June 12

M.D. Wessel, P.C. Jurs, Prediction of Reduced Ion Mobility Constants of Organic Compounds from Molecular Structure, 5th International Conference on Ion Mobility Spectrometry, Jackson Hole, WY, August 20

S.R. Johnson, P.C. Jurs, Prediction of Acute Mammalian Toxicity from Molecular Structure for a Diverse Set of Substituted Anilines Using Regresion Analysis and Computational Neural Networks, 11th European Symposium on Quantitative Structure-Activity Relationships: Computer-Assisted Lead Finding and Optimization, Lausanne, Switzerland, September 2

P.C. Jurs, Prediction of Chemical Properties of Organic Compounds from Molecular Structure, Eastern Analytical Symposium, Somerset, NJ, November 19

M.D. Wessel, P.C. Jurs, Prediction of Reduced Ion Mobility Constants from Molecular Structure, Scientific Conference on Chemical and Biological Defense Research, Edgewood Area, Aberdeen Proving Ground, MD, November 20

1997

P.C. Jurs, Prediction of Chemical Properties of Organic Compounds from Molecular Structure, 37th Sanibel Symposium on Atomic, Molecular, and Condensed Matter Theory, St. Augustine, FL, March 5

T. Dickson, D. Walt, J. White, J. Kauer, J. Sutter, P. Jurs, Enhanced Optical Multi-Vapor Sensor, PittCon 97, Atlanta, March 20

J.M. Sutter, H.L. Engelhardt, S.R. Johnson, P.C. Jurs, Neural Network Classification and Quantification of Organic Vapors Based on Fluoresence Data from a Fiber-Optic Sensor Array, San Francisco ACS Meeting, April 13

B.E. Mitchell and P.C. Jurs, Prediction of Autoignition Temperatures of Organic Compounds from Molecular Structure, San Francisco ACS Meeting, April 14

R.D. Minard and P.C. Jurs, The Penn State Chemistry Resource Center: A Faculty Vision Become Reality, Day 2-to-40 Workshop Symposium in Chemical Education, University of Michigan, Ann Arbor, May 10

B.E. Mitchell and P.C. Jurs, Prediction of Autoignition Temperature of Organic Compounds from Molecular Structure, 13th Symposium on Thermophysical Properties, Boulder, CO, June 25

P.C. Jurs, Prediction of Chemical Properties of Organic Compounds from Molecular Structure, QSAR Gordon Conference, August 3-8, 1997

P.C. Jurs, Prediction of Chemical Properties of Organic Compounds from Molecular Structure, CC'97, Budapest, August 20-23

P.C. Jurs, Prediction of Chemical Properties of Organic Compounds from Molecular Structure, Las Vegas ACS Meeting, September

S.R. Johnson, H.L. Engelhardt, J.M. Sutter, P.C. Jurs, T.A. Dickinson, D.R. Walt, J. White, J.S. Kauer, Accurate Quantification and Classification of Organic Vapors Using an Optical Sensor Array and Neural Networks - Towards an Artificial Nose, Las Vegas ACS Meeting, September. OnLine Presentation

M.D. Wessel, P.C. Jurs, J.W. Tolan and S.M. Muskal, Prediction of Human Intestinal Absorption of Drug Compounds from Molecular Structure, Las Vegas ACS Meeting, September

1998

S.R. Johnson; H.L. Engelhardt; P.C. Jurs; T.A. Dickinson; D.R. Walt; J. White; J.S. Kauer. "Development of Pattern Recognition methods for the Classification of an Environmentally Important analyte (TCE) from Relevant Chemical Backgrounds." Presented at the 49th Annual Pittsburgh Conference in New Orleans, LA, March 1998. abstract

P.C. Jurs, "Prediction of Chemical and Biological Properties of Organic Compounds from Molecular Structure," U.S. Air Force Workshop on Computational Methods in Toxicology, Wright-Patterson Air Force Base, Dayton, OH, April 1998.

P.C. Jurs, M.D. Wessel, J.W. Tolan, S.M. Muskal, "Prediction of Human Intestinal Absorption of Drug Compounds from Molecular Structure," 12th European Symposium on Quantitative Stucture-Activity Relationships, Copenhagen, August 1998.

P.C. Jurs, H.L. Engelhardt, S.R. Johnson, G.A. Bakken. "Identification of Organic Analytes Using an Optical Sensor Array -- Towards an Artificial Nose." Presented at the 1998 Federation of Analytical Chemistry and Spectroscopy Societies (FACSS) Conference in Austin, TX, October 1998. abstract

1999

P.C. Jurs, S.R. Johnson, H.L. Engelhardt, D.V. Eldred, G.A. Bakken, E.S. Goll. "Prediction of Chemical Properties of Organic Compounds Using GA-CNN Modelling of Calculated Structural Descriptors," ACS Meeting, Anaheim, CA, March 1999.

H. Engelhardt McClelland and P.C. Jurs. "Prediction of Vapor Pressure of Organic Compounds from Molecular Structure," ACS Meeting, Anaheim, CA, March 1999.

S.R. Johnson and P.C. Jurs, "Prediction of Liquid Crystal Clearing Temperature from Molecular Structure," ACS Meeting, Anaheim, CA, March 1999.

P.C. Jurs, G.A. Bakken, S.R. Johnson, H. Engelhardt McClelland, "Identification of Organic Analytes Using an Optical Sensor Array and Computational Neural Networks -- Towards an Artificial Nose," ACS Meeting, Anaheim, CA, March 1999.

S.J. Patankar and P.C. Jurs, "Prediction of IC50 Values for ACAT Inhibitors from Molecular Structure," Gordon Conference on Quantitative Structure-Activity Relationships, Tilton School, Tilton, NH, July 1999.

G.A. Bakken and P.C. Jurs, "Prediction of Hydroxyl Radical Rate Constants from Molecular Structure," ACS Meeting, New Orleans, August 1999.

E.S. Goll and P.C. Jurs, "Prediction of Vapor Pressures of Hydrocarbons and Halohydrocarbons from Molecular Structure," ACS Meeting, New Orleans, August 1999.

P.C. Jurs, "Linking Human Intestinal Absorption of Drug Compounds with Molecular Structure using QSAR Methods" 1999 AAPS (American Association of Pharmaceutical Scientists) Meeting, New Orleans, Nov. 15, 1999.

2000

P.C. Jurs, G.A. Bakken, G.W. Kauffman, N.R. McElroy, P.D. Mosier, S.J. Patankar, J.R. Serra, "Prediction of Chemical and Biological Properties of Organic Compounds from Molecular Structure", Central Regional ACS Meeting, Cincinnati, OH, May 17.

G.W. Kauffman and P.C. Jurs, "Prediction of Surface Tension, Viscosity, and Electrical Conductivity of Organic Solvents from Molecular Structure", ACS Meeting, Washington, DC, August 20.

G.A. Bakken and P.C. Jurs, "Classification of Multidrug Resistance Reversal Agents from Molecular Structure", ACS Meeting, Washington, DC, August 20.

J.R. Serra, K.L.E. Kaiser, and P.C. Jurs, "Prediction of Tetrahymena Acute Toxicity for a Diverse Set of Organic Compounds from Molecular Structure", ACS Meeting, Washington, DC, August 20.

G.A. Bakken, G.W. Kauffman, K.J. Albert, S.S. Stitzel, D.R. Walt, and P.C. Jurs, "Detection of Nitroaromatic Compound Vapors Using an Optical Sensor Array and Pattern Recognition", ACS Meeting, Washington, DC, August 21.

S.J. Patankar and P.C. Jurs "Prediction of Glycine/NMDA Receptor Antagonist Inhibition from Molecular Structure", ACS Meeting, Washington, DC, August 21.

P.D. Mosier, A.E. Counterman, D.E. Clemmer, and P.C. Jurs, "Prediction of Ion Mobilities of Polypeptides from Molecular Structure", ACS Meeting, Washington, DC, August 21.

N.R. McElroy and P.C. Jurs, "Aqueous Solubility Prediction of Two Classes of Organic Compounds from Molecular Structure", ACS Meeting, Washington, DC, August 23.

P.C. Jurs, "What is QSAR and How Does It Apply to Toxicity Prediction?", International Workshop on In Vitro Methods for Assessing Acute Systematic Toxicity, Arlington, VA, October 17.

2001

P.C. Jurs, "Prediction of Chemical and Biological Properties of Organic Compounds from Molecular Structure", Archer Lecture, Rensselear Polytechnic Institute, Troy, NY, January 23.

P.C. Jurs, "Prediction of Aqueous Solubility of Organic Compounds from Molecular Structure", 3rd Conference on Smarter Lead Optimization, McLean, VA, March 20.

G.A. Bakken and P.C. Jurs, "QSARs for Binding Affinity of Inhibitors of Human Type I a-Reductase Using Structure Based Descriptors", ACS Meeting, San Diego, CA, April 1.

G.W. Kauffman and P.C. Jurs, "Quantitative Structure-Activity Relationship Models for the Prediction of Selective Cyclooxygenase-2 Inhibition", ACS Meeting, San Diego, CA, April 1.

B.E. Mattioni and P.C. Jurs, "Prediction of Polymer Glass Transition Temperatures From Monomer and Repeat Unit Structure Using Computational Neural Networks", ACS Meeting, Chicago, IL, August 27.

N.R. McElroy and P.C. Jurs, "QSAR of Inhibition of Soluble Epoxide Hydrolases by Urea-like Compounds", ACS Meeting, Chicago, IL, August 28.

2002

J.R. Serra and P.C. Jurs "Prediction of Cytogenetic Activity of Organic Compounds from Molecular Structure", ACS Meeting, Orlando, FL, April 8.

G.W. Kauffman and P.C. Jurs "Predicting the Genotoxicity of Secondary and Aromatic Amines from Molecular Structure", ACS Meeting, Orlando, FL, April 9.

P.D. Mosier and P.C. Jurs "QSPR Studies Using Probabilistic Neural Networks and Generalized Regression Neural Networks", ACS Meeting, Orlando, FL, April 9.

S.J. Patankar and P.C. Jurs "Classification of Protein Tyrosine Phosphate 1B Inhibitors and Prediction of Their Antihyperglycemic Activity from Molecular Structure", ACS Meeting, Orlando, FL, April 9.

N.R. McElroy and P.C. Jurs "Classification of Cytogenetic Toxicity of Organic Compounds from Molecular Structure", ACS Meeting, Boston, MA, August 19.

S.J.Patankar and P.C. Jurs "Classification of HIV Protease Inhibitors and Prediction of Their Antiviral Potency from Molecular Structure", ACS Meeting, Boston, MA, August 20.

B.E. Mattioni and P.C. Jurs "Development of QSAR and Classification Models to Predict Inhibition and Selectivity of DHFR Inhibitors", ACS Meeting, Boston, MA, August 20.

2003

P.D. Mosier and P.C. Jurs "Predicting the Genotoxicity of Thiophene Derivatives from Molecular Structure", ACS Meeting, New Orleans, LA, March.

S.J. Patankar and P.C. Jurs "Classification of HIV Protease Inhibitor Toxicity Using Radial Basis Function Neural Networks" ACS Meeting, New Orleans, LA, March.

R. Guha, J. Serra and P.C. Jurs "Generation of QSAR Sets with a Self Organizing Map", ACS Meeting, New York City, NY, August

L. He and P.C. Jurs " Predicting the Genotoxicity of Polycyclic Aromatic Compounds from Molecular Structure with Different Classifiers" ACS Meeting, New York City, NY, August.

2004

R. Guha and P.C. Jurs "How Well Can a QSAR Model Handle New Datasets?" ACS Meeting, Philadelphia, PA, August.

L. He and P.C. Jurs " Can a QSAR Model Reliably Predict a Query Compound's Activity?" ACS Meeting, Philadelphia, PA, August.