Gerald Maggiora, PhD
Professor, Pharmacology and Toxicology
Professor, Pharmaceutical Sciences
Professor, Bio5 Institute
Department:
Pharmacology and Toxicology
(520) 626-5905
Fax:
(520) 626-2466
E-mail:
Location:
Pharmacy 402
Bio / Research:
My research interests cover a wide range of areas in biochemistry and medicinal chemistry including cheminformatics, exploratory data analysis and data mining, pattern recognition, computer-aided drug design, protein structure and function, and biochemical systems theory.
Education:BS, University of California-Davis, 1964, Chemistry
PhD, University of California-Davis, 1968, Biophysics
Postdoctoral Training
1968-1970, University of Kansas, Postdoctoral Fellow, Theoretical Chemistry
Experience
1970-1976, University of Kansas, Asst. Professor Biochemistry
1976-1979, University of Kansas, Assoc. Professor Biochemistry
1979-1985, University of Kansas, Professor of Chemistry & Biochemistry
1985-1998, The Upjohn Company/Pharmacia & Upjohn, Kalamazoo, MI, Director of Computer-Aided Drug Discovery
1998-2003, Pharmacia & Upjohn/Pharmacia, Kalamazoo, MI, Senior Research Fellow
2003- , University of Arizona, Tucson, AZ, Professor of Pharmaceutical Sciences
1. Johnson, M. A. and Maggiora, G. M., Eds. (1990). Concepts and Applications of Molecular Similarity, John Wiley & Sons, New York, pp. 393.
2. Chou, K.-C., Maggiora, G. M., Nemethy, G., and Scheraga, H. A. (1988). .Energetics of the Structure of Four-.-helix Bundle in Proteins.. Proc. Nat. Acad. Sci. USA 85, 4295-4299.
3. Maggiora, G. M., Mao, B., Chou, K.-C., and Narasimhan, S.L. (1990). .Theoretical and Empirical Approaches to Protein Structure Prediction and Analysis.. In Methods of Biochemical Analysis, Volume 35, C. Seulter, Ed., Academic Press, Orlando, Florida, pp. 1-86.
4. Maggiora, G. M., Mezey, P. G., Mao, B., and Chou, K.-C. (1990). .A New Chiral Feature in a-Helical Domains of Proteins.. Biopolymers 30, 211-214.
5. Chou, K.-C., Carlacci, L., and Maggiora, G. M. (1990). .Conformation and Geometrical Properties of Idealized ßBarrels in Proteins.. J. Mol. Biol., 213, 315-326.
6. Carlacci, L., Chou, K.-C., and Maggiora, G. M. (1991). .A Heuristic Approach to Predicting the Tertiary Structure of Bovine Somatotropin.. Biochemistry 30, 4389-4398.
7. Mao, B., Maggiora, G. M., and Chou, K.-C. (1991). .Mass-Weighted Molecular Dynamics Simulation of Cyclic Peptides.. Biopolymers 31, 1077-1086.
8. Blinn, J. R., Chou, K.-C., Howe, W. J., Maggiora, G. M., Mao, B., and Moon, J. B. (1992). .Computer Modeling of Constrained Peptide Systems.. In The Role of Computational Models and Theories in Biotechnology, J. Bertran, Ed., Kluwer Scientific Publishers, The Netherlands, pp. 17-35.
9. Chou, K.-C., Carlacci, L., Parodi, L. A., Maggiora, G. M., and Schulz, M. W. (1992). .An Energy-Based Approach to Packing the 7-Helix Bundle of Bacteriorhodopsin.. Prot. Sci. 1, 810-827.
10. Chou, K.-C., Maggiora, G. M., and Scheraga, H. A. (1992). .The Role of Loop-Helix Interactions in Stabilizing Four-Helix Bundle Proteins.. Proc. Natl. Acad. Sci. U.S.A. 89, 7315-7319.
11. Maggiora, G. M., Elrod, D. W., and Trenary, R. G. (1992). .Computational Neural Networks as Model-Free Mapping Devices.. J. Chem. Inf. Comp. Sci. 32, 732-741.
12. Lee, P. H. and Maggiora, G. M. (1993). .Solvation Thermodynamics of Polar Molecules in Aqueous Solution by the XRISM Method.. J. Phys. Chem. 97, 10175-10185.
13. Parodi, L.A., Granatir, C. A., and Maggiora, G. M. (1994). .A Consensus Procedure for Predicting the Location of .-Helical Transmembrane Segments in Proteins.. CABIOS 10, 527-535.
14. Johnson, M. A., Maggiora, G. M., Lajiness, M.S., Moon, J.B., Petke, J.D., and Rohrer, D.C. (1994). .Molecular Similarity Analysis: Applications in Drug Discovery.. In Chemometric Methods in Molecular Design, H.V. Waterbeemd, Ed., Verlag-Chemie, Weinheim, pp. 89-110.
15. Zhang, C.T., Chou, K.C., and Maggiora, G.M. (1994). .Predicting Protein Structural Classes from Amino Acid Composition: Application of Fuzzy Clustering.. Prot. Engineer. 8, 425-435.
16. Maggiora, G.M., Zhang, C.T., Chou, K.C. and Elrod, D.W. (1996). .Combining Fuzzy Clustering and Neural Networks to Classify Protein Structural Families.. In Neural Networks in QSAR and Drug Design, J. Devillers, Ed., Academic Press, London, pp. 255-279.
17. Cheng, C., Maggiora, G. M., Lajiness, M.S., and Johnson, M.A. (1996). .Four Association Coefficients for Relating Molecular Similarity Measures.. J. Chem. Inf. Comput. Sci. 36, 909-915.
18. Mestres, J., Rohrer, D.C., and Maggiora, G.M. (1997). .MIMIC: A Molecular Field Matching Program. Exploiting the Applicability of Molecular Similarity Approaches.. J. Comput. Chem. 18, 934-954.
19. Mestres, J., Rohrer, D.C., and Maggiora, G.M. (1997). .A Molecular Field-Based Similarity Approach to Pharmacophore Pattern Recognition.. J. Molec. Graphics 15, 114-121.
20. Mestres, J., Rohrer, D.C., Maggiora, G.M. (1999). .A Molecular Field-Based Similarity Study of Non-Nucleoside HIV-1 Reverse Transcriptase Inhibitors.. J. Comput.-Aided Molec. Design 1, 79-93.
21. Chou, K.C. and Maggiora, G.M. (1998). .Domain Structural Class Prediction.. Prot. Engineer. 11, 523-538.
22. Blinn, J.R., Rohrer, D.C., and Maggiora, G.M. (1998). .Field-Based Similarity Forcing in Energy Minimization and Molecular Matching.. In Proceedings of the Pacific Symposium on Biocomputing .99, R.B. Altman, A.K. Dunker, L. Hunter, and T.E. Klein, Eds., World Scientific, Singapore, pp. 415-425.
23. Maggiora, G.M., Rohrer, D.C., and Mestres, J. (1999). .Comparing Protein Structures: A Gaussian-Based Approach to Three-Dimensional Structure Similarity.. J. Mol. Graphics Model. 19, 168-178.
24. Lajiness, M.S., Johnson, M.A., and Maggiora, G.M. (2000). .Emergence of the Concept of Molecular Diversity at Pharmacia,. invited submission for a Special Article on .Diverse Viewpoints on Computational Aspects of Molecular Diversity, Y. Martin (Ed.). J. Combinat. Chem. 3, 231-250.
25. Maggiora, G.M. (2002). .Computer-Aided Decision Making in Pharmaceutical Research.. In Proceedings of 2002 Beilstein Workshop on Molecular Informatics: Confronting Complexity, Martin Hicks & C. Kettner, Eds., held in Bolzano, Italy, May 13-16, 2002, pp. 149-166.
26. Schreyer, S.K., Parker, C.N., and Maggiora, G.M. (2004). .Data Shaving: A Focused Screening Approach.. J. Chem. Inf. Comput. Sci. 44, (To be published in January 24 Issue).
27. Maggiora, G.M. and Shanmugasundaram, V. (2004). Molecular Similarity Measures.. In Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery, J. Bajorath, Ed., Humana Press, Totowa, New Jersey, pp. 1-50.
28. Maggiora, G.M., Shanmugasundaram, V., Lajiness, M.S., Doman, T.N., and Schulz, M.W. (2004). .A Practical Strategy for Directed Compound Acquisition.. In Cheminformatics Aspects in Drug Discovery, T. Oprea, Ed., Wiley-VCH, New York, in press.