CWU Computational Chemistry Research Group

Central Washington University Campus

People

Chemistry Department

Levente Fabry-Asztalos, Ph.D.

Grant Barber

Christopher B. Abdul-Wahid

Computer Science Department

Razvan Andonie, Ph.D.

Christopher B. Abdul-Wahid

Sarah Abdul-Wahid, M.S. (graduated 2006)

Alumni

Catharine J. Collar, M.S. (graduated 2006)

Nicholas Salim (graduated 2006)

Heather N. Biles (graduated 2006)

Lukas Magill (graduated 2008)

Central Washington University Campus

Our collaborative research involves modern drug discovery, the design, synthesis, and evaluation of potential enzyme inhibitory chemical compounds. Computational Intelligence and Computer Aided Molecular Modeling represent essential components of this endeavor. We are using Sybyl molecular modeling in conjunction with neural-networks - fuzzy logic - genetic algorithms techniques to design de novo structures which can become lead compounds for further drug development, and possibly future therapeutic agents.

Publications

	Fabry-Asztalos, L., Andonie, R., Collar, C., Abdul-Wahid, S., Salim, N. A Genetic Algorithm Optimized Fuzzy Neural Network Analysis of the Affinity of Inhibitors for HIV-1 Protease, Bioorganic & Medicinal Chemistry, 16, 2008, 2903-2911.
	Razvan Andonie, Levente Fabry‑Asztalos, Lukas Magill, and Sarah Abdul‑Wahid, A New Fuzzy ARTMAP Approach for Predicting Biological Activity of Potential HIV‑1 Protease Inhibitors, Proceedings of the IEEE International Conference on Bioinformatics and Biomedicine (IEEE BIBM 2007), San Jose, CA, 56-61, Nov 2-4, 2007, IEEE Computer Society Press, ISBN 0-7695-3031-1.
	Andonie, R., Fabry-Asztalos, L., Abdul-Wahid, Collar, C., S., Salim, N. An Integrated Soft Computing Approach for Predicting Biological Activity of Potential HIV-1 Protease Inhibitors, Proceedings of the IEEE International Conference on Neural Networks (IJCNN 2006), Vancouver, BC, Canada, July 16-21, 2006, Best Session Presentation Award.
	Andonie, R., Fabry-Asztalos, L., Collar, C., Abdul-Wahid, S., Salim, N. Neuro-fuzzy Prediction of Biological Activity and Rule Extraction for HIV-1 Protease Inhibitors, Proceedings of the IEEE Symposium on Computational Intelligence in Bioinformatics and Computational Biology (CIBCB'05), San Diego, November 14-15, 2005, 113-120.

Presentations

	Christopher Abdul-Wahid, Grant Barker, Levente Fabry-Asztalos, Razvan Andonie, Ordered Fuzzy ARTMAP for Predicting HIV-1 Protease Inhibitors, 2008 American Chemical Society – Puget Sound Section Undergraduate Research Symposium, The Evergreen State College, Olympia, WA, April 26th, 2008.
	Lukas Magill, Razvan Andonie, Levente Fabry-Asztalos, Genetic Algorithm Optimized Fuzzy ARTMAP with Relevancies for HIV-1 Protease Prediction, Symposium on University Research and Creative Expression (SOURCE 2007), Ellensburg, May 17, 2007.
	Christopher Abdul-Wahid, Levente Fabry-Asztalos, Sarah Abdul-Wahid, Razvan Andonie, Dimensional abstraction: Generating novel potential inhibitors of Malarial Plasmepsin IV using computational methodologies, Symposium on University Research and Creative Expression (SOURCE 2007), Ellensburg, May 17, 2007.
	Christopher Adbul-Wahid, Sarah Abdul-Wahid, Levente Fabry-Asztalos, Razvan Andonie. In Silico Study of Plasmodium Falciparum Proteases Plasmepsin II and IV: Prediction of Biological Activity of Newly Designed Inhibitors, the 233^th American Chemical Society National Meeting, Chicago, IL, March 25-29, 2007.
	Andonie, R. Predicting Biological Activity of Potential HIV-1 Protease Inhibitors – A Computational Intelligence Approach, November 10th, 2006, Old Dominium University, Norfolk, VA, invited tutorial presentation.
	Nicholas Salim, Catharine J. Collar, Sarah Abdul-Wahid, Levente Fabry-Asztalos, Razvan Andonie. Fuzzy-neural network predictions of IC₅₀ values for potential HIV-1 protease inhibitors, Symposium on University Research and Creative Expression (SOURCE 2006), Ellensburg, May 18, 2006.
	Sarah Abdul-Wahid, Catharine J. Collar, Nicholas Salim, Razvan Andonie, Levente Fabry-Asztalos. An integrated computational intelligence approach for predicting biological activity of potential HIV-1 protease inhibitors, Symposium on University Research and Creative Expression (SOURCE 2006), Ellensburg, May 18, 2006.
	Nicholas Salim, Sarah Abdul-Wahid, Catharine J. Collar, Levente Fabry-Asztalos, Razvan Andonie. Application of a Fuzzy-Neural Network to Predict IC₅₀ Values for Potential HIV-1 Protease Inhibitors, poster presentation, the 331^th American Chemical Society National Meeting, Atlanta, GA, March 26-30, 2006.
	Levente Fabry-Asztalos, Razvan Andonie, Catharine J. Collar, Sarah Abdul-Wahid, Nicholas Salim. Neuro-Fuzzy Prediction of Biological Activity and IF/THEN Rule Extraction for HIV-1 Protease Inhibitors, poster presentation, the 331^th American Chemical Society National Meeting, Atlanta, GA, March 26-30, 2006.
	Nicholas Salim, Catharine J. Collar, Sarah Abdul-Wahid, Levente Fabry-Asztalos, Rǎzvan Andonie. Application of fuzzy neural networks to predict IC50 values of novel HIV-1 protease inhibitors, oral presentation, the 14^th Regional Murdock Conference on Undergraduate Research, Nampa, ID, November 12, 2005.
	Catharine J. Collar and Levente Fabry-Asztalos. Modeling Bioactivity for Aspartic Protease Inhibitors Using Bioavailability and Physicochemical Molecular Descriptors,* poster presentation, the 331^th American Chemical Society National Meeting, Atlanta, GA, March 26-30, 2005.
	Heather Biles, Michael Ellis, Catharine J. Collar, Levente Fabry-Asztalos. Analyzing Force Field and Charge Conditions to Enhance Biological Activity Predictions of Cathepsin D Inhibitors,* poster presentation, the 331^th American Chemical Society National Meeting, Atlanta, GA, March 26-30, 2005.
	Sarah Abdul-Wahid, Catharine J. Collar, Nicholas Salim, Razvan Andonie, Levente Fabry-Asztalos. Explicit Knowledge Extraction from Properties of Chemical Structures, poster presentation, Symposium on University Research and Creative Expression (SOURCE 2005), Ellensburg, May 19, 2005.
	Catharine Collar, Sarah Abdul-Wahid, Nicholas Salim, Levente Fabry-Asztalos, Razvan Andonie. Neuro-Fuzzy and Multiple Regression IC50 Prediction of HIV-1 Protease Inhibitors , oral presentation, Symposium on University Research and Creative Expression (SOURCE 2005), Ellensburg, May 19, 2005.
	Catharine Collar, Levente Fabry-Asztalos*. Predicting Biological Activity of HIV-1 Protease Inhibitors Using Multi-Variable Molecular Mathematical Modeling, oral presentation, Symposium on University Research and Creative Expression (SOURCE 2005), Ellensburg, May 19, 2005.
	Sarah Abdul-Wahid, Nicholas Salim, Catharine J. Collar, Razvan Andonie, Levente Fabry-Asztalos. Predicting Biological Affinity of HIV-1 Protease Inhibitors Using A Neuro-Fuzzy Network, poster presentation, American Chemical Society Puget Sound Section Undergraduate Research Symposium, Seattle, WA, April 23, 2005.
	Heather N. Biles, Catharine J. Collar, Levente Fabry-Asztalos. Molecular Modeling of Cathepsin-D Inhibitors; A Comparative Study with Pepstatin,* poster presentation, the 14^th Regional Murdock Conference on Undergraduate Research, Nampa, ID, November 19, 2004.

	Christopher Abdul-Wahid, Grant Barker, Levente Fabry-Asztalos, Razvan Andonie, Ordered Fuzzy ARTMAP for Predicting HIV-1 Protease Inhibitors, 2008 American Chemical Society – Puget Sound Section Undergraduate Research Symposium, The Evergreen State College, Olympia, WA, April 26th, 2008.
	Lukas Magill, Razvan Andonie, Levente Fabry-Asztalos, Genetic Algorithm Optimized Fuzzy ARTMAP with Relevancies for HIV-1 Protease Prediction, Symposium on University Research and Creative Expression (SOURCE 2007), Ellensburg, May 17, 2007.
	Christopher Abdul-Wahid, Levente Fabry-Asztalos, Sarah Abdul-Wahid, Razvan Andonie, Dimensional abstraction: Generating novel potential inhibitors of Malarial Plasmepsin IV using computational methodologies, Symposium on University Research and Creative Expression (SOURCE 2007), Ellensburg, May 17, 2007.
	Christopher Adbul-Wahid, Sarah Abdul-Wahid, Levente Fabry-Asztalos, Razvan Andonie. In Silico Study of Plasmodium Falciparum Proteases Plasmepsin II and IV: Prediction of Biological Activity of Newly Designed Inhibitors, the 233^th American Chemical Society National Meeting, Chicago, IL, March 25-29, 2007.
	Andonie, R. Predicting Biological Activity of Potential HIV-1 Protease Inhibitors – A Computational Intelligence Approach, November 10th, 2006, Old Dominium University, Norfolk, VA, invited tutorial presentation.
	Nicholas Salim, Catharine J. Collar, Sarah Abdul-Wahid, Levente Fabry-Asztalos, Razvan Andonie. Fuzzy-neural network predictions of IC₅₀ values for potential HIV-1 protease inhibitors, Symposium on University Research and Creative Expression (SOURCE 2006), Ellensburg, May 18, 2006.
	Sarah Abdul-Wahid, Catharine J. Collar, Nicholas Salim, Razvan Andonie, Levente Fabry-Asztalos. An integrated computational intelligence approach for predicting biological activity of potential HIV-1 protease inhibitors, Symposium on University Research and Creative Expression (SOURCE 2006), Ellensburg, May 18, 2006.
	Nicholas Salim, Sarah Abdul-Wahid, Catharine J. Collar, Levente Fabry-Asztalos, Razvan Andonie. Application of a Fuzzy-Neural Network to Predict IC₅₀ Values for Potential HIV-1 Protease Inhibitors, poster presentation, the 331^th American Chemical Society National Meeting, Atlanta, GA, March 26-30, 2006.
	Levente Fabry-Asztalos, Razvan Andonie, Catharine J. Collar, Sarah Abdul-Wahid, Nicholas Salim. Neuro-Fuzzy Prediction of Biological Activity and IF/THEN Rule Extraction for HIV-1 Protease Inhibitors, poster presentation, the 331^th American Chemical Society National Meeting, Atlanta, GA, March 26-30, 2006.
	Nicholas Salim, Catharine J. Collar, Sarah Abdul-Wahid, Levente Fabry-Asztalos, Rǎzvan Andonie. Application of fuzzy neural networks to predict IC50 values of novel HIV-1 protease inhibitors, oral presentation, the 14^th Regional Murdock Conference on Undergraduate Research, Nampa, ID, November 12, 2005.
	Catharine J. Collar and Levente Fabry-Asztalos. Modeling Bioactivity for Aspartic Protease Inhibitors Using Bioavailability and Physicochemical Molecular Descriptors,* poster presentation, the 331^th American Chemical Society National Meeting, Atlanta, GA, March 26-30, 2005.
	Heather Biles, Michael Ellis, Catharine J. Collar, Levente Fabry-Asztalos. Analyzing Force Field and Charge Conditions to Enhance Biological Activity Predictions of Cathepsin D Inhibitors,* poster presentation, the 331^th American Chemical Society National Meeting, Atlanta, GA, March 26-30, 2005.
	Sarah Abdul-Wahid, Catharine J. Collar, Nicholas Salim, Razvan Andonie, Levente Fabry-Asztalos. Explicit Knowledge Extraction from Properties of Chemical Structures, poster presentation, Symposium on University Research and Creative Expression (SOURCE 2005), Ellensburg, May 19, 2005.
	Catharine Collar, Sarah Abdul-Wahid, Nicholas Salim, Levente Fabry-Asztalos, Razvan Andonie. Neuro-Fuzzy and Multiple Regression IC50 Prediction of HIV-1 Protease Inhibitors , oral presentation, Symposium on University Research and Creative Expression (SOURCE 2005), Ellensburg, May 19, 2005.
	Catharine Collar, Levente Fabry-Asztalos*. Predicting Biological Activity of HIV-1 Protease Inhibitors Using Multi-Variable Molecular Mathematical Modeling, oral presentation, Symposium on University Research and Creative Expression (SOURCE 2005), Ellensburg, May 19, 2005.
	Sarah Abdul-Wahid, Nicholas Salim, Catharine J. Collar, Razvan Andonie, Levente Fabry-Asztalos. Predicting Biological Affinity of HIV-1 Protease Inhibitors Using A Neuro-Fuzzy Network, poster presentation, American Chemical Society Puget Sound Section Undergraduate Research Symposium, Seattle, WA, April 23, 2005.
	Heather N. Biles, Catharine J. Collar, Levente Fabry-Asztalos. Molecular Modeling of Cathepsin-D Inhibitors; A Comparative Study with Pepstatin,* poster presentation, the 14^th Regional Murdock Conference on Undergraduate Research, Nampa, ID, November 19, 2004.