Poster Session: Analogy and Intelligence in Model Building (AIMB)
The AIMB program is a symbolic, non-numerical approach to molecular model building and conformational analysis. The purpose of this project is to develop a rapid, accurate and automatic model builder that can be applied to a wide range of chemical structures. A further aim is to create a program that will facilitate the exploration of the conformational space of molecules and molecular fragments. The program utilises knowledge about the shape and structure of known molecules (taken from crystallographic data) for model construction and conformational search. Results are presented on the ability of AIMB to model a cyclooctane ring compound and its utility in exploring low energy conformations of the compound.
KeywordsBrittleness Cyclohexane Metaphor Tetrahydropyran
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- 1.Molecular Mechanics; Burkert, U., Allinger, N. L., Eds; ACS Monograph 177; American Chemical Society: Washington, 1982.Google Scholar
- 3.Lenat, D., Mayank, P., Shepherd, M. ‘CYC: Using Common Sense Knowledge to Overcome Brittleness and Knowledge Acquisition Bottlenecks’. AI Mag. 1986, 6 (4), 65–85.Google Scholar
- 5.Carbonell, J., Minton, S. ‘Metaphor and Common-Sense Reasoning’. Technical report CMU-CS-83-110, Computer Science Department, Carnegie-Mellon University, 1983.Google Scholar
- 8.Allen, F., Brice, M., Cartwright, B., Doubleday, A., Hummelink, T., Hummelink, B., Kennard, O., Motherwell, W., Rodgers, J., Watson, D. The Cambridge Crystallographic Data Centre: Computer-based Search, Retrieval, Analysis and Display of Information. Acta Crystallogr., Sect. B 1979, 35, 2331–2339.CrossRefGoogle Scholar
- 13.Wipke, W. T., Dyott, T.M. ‘Use of Ring Assemblies in a Ring Perception Algorithm’. J. Chem. Inf. Comput. Sci. 1975, 25, 140–147.Google Scholar
- 15.A Handbook of Computational Chemistry: A Practical Guide to Chemical Structure and Energy Calculations; Clark, T. Ed.; John Wiley and Sons: New York, 1985.Google Scholar