AIMB: Analogy and intelligence in model building. System description and performance characteristics

作者: W.Todd Wipke , Mathew A. Hahn

DOI: 10.1016/0898-5529(88)90019-X

关键词:

摘要: Abstract This paper describes a new approach to building molecular models using reasoning by analogy. We apply symbolic problem previously only approached numerically. AIMB mimics the behavior of expert chemists: more knowledge has, faster and accurate builds. has rules analogy in program, but all geometry is base known 3D structures. The method described here generates minimum energy without minimization significantly than fastest numerical methods. MolFiles produced corresponding crystal structures are included on disk 4.

参考文章(22)
W Todd Wipke, Mathew A Hahn, Analogy and Intelligence in Model Building (AIMB) Springer, Berlin, Heidelberg. pp. 267- 268 ,(1988) , 10.1007/978-3-642-73975-0_28
G. M. Crippen, Distance geometry and conformational calculations Research Studies Press. ,(1981)
N.L. Allinger, Calculation of Molecular Structure and Energy by Force-Field Methods Advances in Physical Organic Chemistry. ,vol. 13, pp. 1- 82 ,(1976) , 10.1016/S0065-3160(08)60212-9
Tommy Liljefors, Molbuild - an interactive computer graphics interface to molecular mechanics Journal of Molecular Graphics. ,vol. 1, pp. 111- 117 ,(1983) , 10.1016/0263-7855(83)80042-3
David Weininger, SMILES, a chemical language and information system. 1. introduction to methodology and encoding rules Journal of Chemical Information and Computer Sciences. ,vol. 28, pp. 31- 36 ,(1988) , 10.1021/CI00057A005
Daniel P. Dolata, Robert E. Carter, Wizard: Applications of expert system techniques to conformational analysis. 1. The basic algorithms exemplified on simple hydrocarbons Journal of Chemical Information and Computer Sciences. ,vol. 27, pp. 36- 47 ,(1987) , 10.1021/CI00053A006
F. Choplin, R. Marc, G. Kaufmann, W. T. Wipke, Computer Design of Synthesis in Phosphorus Chemistry: Automatic Treatment of Stereochemistry Journal of Chemical Information and Computer Sciences. ,vol. 18, pp. 110- 118 ,(1978) , 10.1021/CI60014A016
W. Todd Wipke, Thomas M. Dyott, Use of Ring Assemblies in Ring Perception Algorithm Journal of Chemical Information and Computer Sciences. ,vol. 15, pp. 140- 147 ,(1975) , 10.1021/CI60003A003
E. J. Corey, W. T. Wipke, Computer-assisted design of complex organic syntheses. Science. ,vol. 166, pp. 178- 192 ,(1969) , 10.1126/SCIENCE.166.3902.178