Chemical research computer assistance

The author expresses his deep thanks to Dr. R. Stuart Tipson, and Prof. Derek Horton of The Ohio State University, for reading the manuscript and giving valuable advice, and to Prof S. Umezawa of this Institute for supporting this work. He is also grateful to Mr. Yoshihiko Kobayashi, to Miss Yoko Matsuura, and to the staff (Ya. T., T. U., T. M., T. S., Yo. T., Y. K., L. G., Y. S and R. K.) of this Institute for the documentation research and computer-aided drawing of chemical formulas, for assistance in preparing the manuscript, and for assistance in examination of the manuscript, respectively. 

P. C., Computer-Assisted Studies of Chemical Structure and Biological Function, New York, 1979, http // research.chem.psu.edu/ pcjgroup/ ADAPT.html. 

The pharmaceutical industry has pioneered in the application of computer-assisted drug design methods in product research. To a significant degree this is a consequence of the direct use of computational chemistry in enhancing the efficiency of the chemical lead optimization process. 

Shizuo Fujiwara and Harry B. Mark Jr., Information Chemistry Computer Assisted Chemical Research Design, University of Tokyo Press, Tokyo, 1975. 

The basic ILLINET Online Network (Illinois Online Network) was used as the major computer-assisted information retrieval program. Within this network IBIS (Illinois Bibliographic Information Service), which provides abstracts taken from journal articles published from 1991 through December 1993, and CARL UnCover (Colorado Alliance of Research Libraries), which provides titles to journal articles published in 1988 through December 1993, afforded much of the current and recent information reported on here. Abstracts of the pertinent literature published from 1982 through mid-1993 were also obtained directly from CA (Chemical Abstracts). It is hoped that the overlap provided this way assures the broadest retrieval of published results. All of these sources were searched by means of the following key words ... 

Computer-assisted process control and process engineering Fast-advancing technology core chemical engineering research payoffs... 

P. A. Bartlett, F. A. Etzkorn, T. Guo, G. Lauri, K. Liu, M. Lipton, B. P. Morgan, G. T. Shea, W. D. Shrader, and S. Waterman, in Proceedings of the Robert A. Welch Foundation Conference on Chemical Research XXXV. Chemistry at the Frontiers of Medicine, Houston, TX, Oct. 28-29, 1991, pp. 45-68 [Chem. Abstr., 118(7) 60115f]. Intuitive- and Computer-Assisted Approaches to the Design of Conformationally Restrained Peptides and Their Mimics. 

During the past five decades, spectroscopy has moved out from the laboratories of physicists and theoretical chemists into every area of analysis and chemical research. Applications vary from routine, single data point measurements for control of plant streams to structural analysis of complex molecules and conformational analysis of polymers. Enhancement of the sensitivity of all spectroscopic methods has been achieved through computer-assisted data handling. It is possible to find structural differences in polymers under different degrees of stress and to analyze for very low levels of chemical structures at surfaces and interfaces. For difficult structure determinations, data from several spectroscopic disciplines may be combined and require months or years of research. 

Graphics have played an important role in the development of chemistry and computer assistance in chemical research has been intimately intertwined with computer graphics. This paper reviews the impact of computer graphics in chemist-computer communication and representation of chemical information. 

Part Nuclear Magnetic Resonance Spectroscopy by W. Robien focuses on structure elucidation of organic compounds. Spectra similarity searches, spectrum prediction (from a given chemical structure), recognition of substructures and automatic isomer generation are the main topics they are still areas of scientific research in computer-assisted structure elucidation. 

The emerging techniques for computer recognition of the similarity of three-dimensional properties of molecules will be discussed in this review. In particular, we will concentrate on methods or computer programs that examine a database of three-dimensional structures. However, to place such programs in context we will introduce the concepts of chemical information and the terminology, usually derived from molecular graphics, of three-dimensional similarity. Since much of the impetus for this research has been from research on computer-assisted design of bioactive molecules, this field will be introduced also. 

Ugi, I. A Qualitative Global Mathematical View of Chemistry - James Dugundji s Contribution to Computer Assistance in Chemistry . In Computer Applications in Chemical Research and Education Brandt, J. Ugi, I., Eds Dr. Alfred Hiithig Verlag Heidelberg, 1989 pp. 345-366. 

---