Gerald Maggiora



Maggiora received bachelor and doctoral degrees in chemistry and biophysics from the University of California-Davis and carried out postdoctoral research in theoretical chemistry at the University of Kansas. In 1970 he joined the faculty at Kansas and rose through the ranks becoming a Full Professor in the Departments of Biochemistry and Chemistry. Maggiora’s interests included quantum chemistry, molecular modeling, and drug design. From 1985 to 2003 he was the Director of Computer-Aided Drug Discovery and a Research Fellow at several pharmaceutical companies. During that time he carried out research in computational drug design and chemical informatics with emphasis on applications of molecular similarity analysis. In 2003 he accepted a position in the College of Pharmacy at the University of Arizona. Although he formally retired in 2007, he remains active consulting and carrying out research in several areas of chemical informatics


Area of Interest

•Molecular similarity analysis
•Development and application of chemical space concepts
•Analysis of activity landscape features, e.g. activity and similarity cliffs
•Applications of rough set and fuzzy set theory in drug research
•Applications of networks and hypernetworks in drug research
•Application of information theory in drug research

top publication

1. Schreyer, S.K., Parker, C.N., and Maggiora, G.M., Data Shaving: A Focused Screening Approach. J. Chem. Inf. Comput. Sci 44, 470-479 2004

2. Maggiora, G.M., Shanmugasundaram, V., Lajiness, M.S., Doman, T.N., and Schulz, M.W.., A Practical Strategy for Directed Compound Acquisition. WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim Cheminformatics in Drug Discovery, T. Oprea, Ed.pp. 317-332 2004 3. Shanmugasundaram, V., Maggiora, G.M., and Lajiness, M.S.. , Hit-Directed Nearest-Neighbor Searching. J. Med. Chem In Press 2004

4. Maggiora, G.M.., Computer-Aided Decision Making in Pharmaceutical Research. In Proceedings of 2002 Beilstein Workshop on Molecular Informatics: Confronting Complexity pp. 149-166 2002 5. Maggiora, G.M., Rohrer, D.C., and Mestres, J., Comparing Protein Structures: A Gaussian-Based Approach to Three-Dimensional Structure Similarity J. Mol. Graphics Model. 19:168-178 1999

6. Maggiora, G.M., Is There a Future for Computational Chemistry in Drug Research? J. Comput.-Aided Mol.Design 26, 87-90 2012

7. Petit, J., Meurice, N., and Maggiora, G.M., Softening the Rule of Five - Where to Draw the Line? Bioorg. Med. Chem. 20, 5343-5351 2012

8. Kraft, R., Kahn, A., Medina-Franco, J., Orlowski, M., Baynes, C., Vallejo, F., BarnardK., Maggiora, G.M., and Restifo, L.L. , A cell-based fascin bioassay identifies compounds with potential anti-metastasis or cognition-enhancing functions Dis. Model. Mech. pub ahead of print 2012

9. Yongye, A.B., Byler, K., Santos, R., Martinez-Mayorga, K., Maggiora, G.M., and Medina-Franco, J.L. , Consensus Models of Activity Lanscapes with Multiple Chemical, Conformer, and Property representations J. Chem. Inf. Model. 51, 1259-1270 2012

10. Maggiora, G.M., The Reductionist Paradox: Are the Laws of Chemistry and Physics Sufficient for the Discovery of New Drugs? J. Comput.-Aided Mol. Design 25, 699-708. 2011

11. Maggiora, G.M. and Shanmugasundaram, V, Molecular Similarity Measures In Chemoinformatics and Computational Chemical Biology, J. Bajorath, Ed., Humana Press, Springer Science + Business Press, New York 39-100 2011

12. Shanmugasundaram, V. and Maggiora, G.M. , Application of Shannon-Like Diversity Measures to Cell-Based Chemistry Spaces J. Math. Chem. 49, 342-355 2011

13. Houghten, R. A., Pinilla, C., Appel, J. R., Giulianotti, M. A., Nefzi, A., Ostresh, J. M., Dooley, C. T., Maggiora, G. M., Medina Franco, J. L., Brunner, D., and Schneider , J. Mixture-based Synthetic Combinatorial Libraries: Direct in vivo Testing, Scaffold Ranking, and Enhanced Deconvolution Using Computational Approaches J. Comb. Chem 10, 3-19 2008

14. Raghavendra, A.S. and Maggiora, G.M., Molecular Basis Sets - A General Similarity-Based Approach for Representing Chemical Spaces J. Chem. Inf. Model 47,11328-1340 2007 15. Scior, J. T., Bernard, P., Medina-Franco, J. L., and Maggiora, G. M. , "Large Compound Databases for Structure-Activity Relationships Studies in Drug Discovery Mini-Rev. Med. Chem 7, 851-860 2007

16. Medina-Franco, J. L., Maggiora, G. M., Giulianotti, M. A., Pinilla, C., and Houghten, R. A., A Similarity-Based Data-Fusion Approach to the Visual Characterization and Comparison of Compound Databases Chem. Biol. Drug. Des 70, 393-412 2007

17. Maggiora, G.M., On Outliers and Activity Cliffs?Why QSAR Often Disappoints (Editorial) J. Chem. Inf. Model. 46, 1535 2007