Research and Teaching Interests
The determination of the molecular structure of organic compounds is of widespread interest. It is an especially important component of drug discovery since many drugs are complex compounds derived from natural sources. An approach to structure elucidation used extensively today is based on the interpretation of spectroscopic data—IR, UV/Vis, NMR, MS—as the source of structural information. Experts who interpret these data usually arrive at the correct structural assignment of the unknown, but the process can be very time-consuming. Thus, although reliability is not a problem, productivity is. Since structure determination involves the analysis of large amounts of data, it is not surprising that the computer has become the focus of numerous efforts to augment the productivity of the chemist.
The goal of our research is the development of a seamlessly linked family of computer programs (SESAMI) capable of directly reducing the collective spectral properties of an unknown structure to a single structural assignment. Early in the work, it became evident that expert system approaches, which mimic step-by-step what the chemist does, were not applicable because the chemist’s process includes intuitional leaps which cannot be modeled by the computer. Thus, entirely different strategies are needed which are amenable to computer implementation and which efficiently lead to the same end results. Developing such new strategies, which are foreign to the thinking of the chemist, is the major challenge in this research. The comprehensive software being developed is focused on three capabilities: spectrum interpretation, structure generation and spectrum simulation. Although far from a finished product, SESAMI has already been successfully utilized in both university and industrial research laboratories in the solution of real-world structure elucidation problems.
Representative Publications
"HOUDI NI: A New Approach to Computer-Based Structure Generation," A. Korytko, K.-P. Schulz, M.S. Madison and M.E. Munk, J. Chem. Inf. Comput. Sci 43, 1434-1446 (2003).
"Applications of a HOUDINI-Based Structure Elucidation System," K.-P. Schulz, A. Korytko and M.E. Munk, J. Chem. Inf. Comput. Sci 43, 1447-1456 (2003).
"Computer-Based Structure Determination: Then and Now," M.E. Munk, J. Chem. Inf. Comput. Sci 38, 997-1009 (1998).
"Computer-Based Structure Determination," M.E. Munk and M.S. Madison, The Encyclopedia of Computational Chemistry , 2785-2811 (1998).
"The Neural Network as a Tool for Multispectral Interpretation," M.E. Munk, M.S. Madison and E.W. Robb, J. Chem. Inf. Comput. Sci 35, 231-238 (1996).
"Spectra Estimation for Computer-Aided Structure Determination," R.B. Schaller, M.E. Munk and E. Pretsch, J. Chem. Inf. Comput. Sci 36, 239-243 (1996).
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