X-PERT: a user-friendly expert system for molecular structure elucidation by spectral methods

Applications of artificial intelligence for chemical inference. I. Number of possible organic compounds. Acyclic structures containing carbon, hydrogen, oxygen, and nitrogen

Joshua Lederberg, Georgia L. Sutherland, Bruce G. Buchanan et al. · Journal of the American Chemical Society · 1969 · 172 citations

Natural Sciences, Chemistry, Computational Chemistry +4

Case, a computer model of the structure elucidation process

CraigA. Shelley, M. E. Munk · Analytica Chimica Acta · 1981 · 62 citations

Computing, Computer Science, Computational Structural Analysis +4

C13Shift: a computer program for the prediction of carbon-13 NMR spectra based on an open set of additivity rules

Ernö Pretsch, Andràs Fürst, Martin Badertscher et al. · Journal of Chemical Information and Computer Sciences · 1992 · 62 citations

Natural Sciences, Chemistry, Computational Chemistry +7

Neural network approach to structural feature recognition from infrared spectra

Damien Ricard, Claude Cachet, Daniel Cabrol‐Bass et al. · Journal of Chemical Information and Computer Sciences · 1993 · 54 citations

Computing, Chemistry, Computer Science +16

Comprehensive parameter set for the prediction of the 13C-NMR chemical shifts of sp3-hybridized carbon atoms in organic compounds

Andràs Fürst, Ernö Pretsch, Wolfgang Robien · Analytica Chimica Acta · 1990 · 37 citations

Natural Sciences, Chemistry, Computational Chemistry +11