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Keynote Address R & D in Chemical Information Science: Retrospect and Prospect

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Abstract

It is a great honour for me to be invited to give the keynote address at this conference, not least since it gives every appearance of being a worthy successor to the earlier conference held in 1973 here at Noordwijkerhout, which was quite seminal in its effects on R&D in chemical information sciences. It brought together, for the first time, a number of chemists and chemical information scientists who were working in different cultures and with different orientations to discover that they shared substantial interests, not merely in the objects of their research, but also in common methods and models.

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In areas such as retrieval, QSAR, synthesis design, reaction indexing, and structure display, ring analysis is required as a descriptive utility and to complement other structural analyses. Finding those rings necessary and sufficient for unambiguous representation, in an efficient manner and for the worst cases is not trivial. Issues include the 2-D representation of 3-D structures, the definition and perception of a ring set, and whether vertex and cut-vertex graphs simplify the analysis. Generic and partial/sub structures cause particular problems. Substructure queries can be the worst defined, introducing problems for structural conventions and ring/chain differentiation. After ring perception, it is necessary to select and represent the information relevant to a particular application. This can be used as a condensation, to enable more efficient matching, and as an expression, to give more detail to reduced graphs.
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