Application of chemical transforms in synchem2, a computer program for organic synthesis route discovery

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Abstract

In SYNCHEM2 chemical transforms are described by patterns. These patterns can be applied either in the synthetic or the retrosynthetic (analytic) direction. Previously available algorithms permitted only single applications of these transforms. The aim of this study was to develop procedures for simultaneous multiple applications of a transform in either direction. Extreme combinatorial problems were encountered in formulating a rigorous solution to the problem. Heuristic processes were developed that mitigate the combinatorial explosion of redundant applications, apparently without affecting the completeness of the solution.

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1

Department of Computer Science, Wayne State University, Detroit, Michigan, U.S.A.

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