Neil A. B. Gray

The dendral project: recent advances in computer- assisted structure elucidation

Abstract Recent advances in the DENDRAL Project on computer-assisted approaches to structure elucidation are reviewed. Important developments include: (1) novel approaches to constrained generation of constitutional isomers to obtain structural candidates for an unknown; (2) the first solution to the problem of exhaustive generation of configurational stereoisomers and the implementation of a program for constrained generation of such stereoisomers; (3) the refinement of methods for predicting mass spectra of molecular structures and for using such predicted spectra to determine the relative plausibilities of different hypothesized structures for an unknown; (4) the development of experimental approaches for the interpretation and prediction of 13 C-n.m.r. spectra. Future extensions allowing the representation and use of conformational stereochemical information, and potential applications of such extensions are discussed.

The DENDRAL project: computational aids to natural products structure elucidation

We discuss the use of several computer programs designed to aid chemists in structure elucidation. These programs are highly interactive in that a chemist works together with a program to derive structural candidates for an unknown, to evaluate the candidates using spectroscopic data, and to explore relationships between structure and biological activity. An example is carried through the discussion to illustrate our methods.