The Sheffield Generic Structures Projecta Retrospective Review

Abstract

The problems posed by the requirements for storage and manipulation of generic chemical structure definitions in patents are reviewed. Chemists and patents agents have developed an armory of linguistic devices over many decades so that a generic structure description can describe large and often unlimited numbers of substances as a result of the combinatorial opportunities provided. The nature of these linguistic devices is defined, and the theoretical foundations devised during the Sheffield project for the successful solution of the problems in order to provide the desired retrieval facilities are reviewed. Progress toward the practical implementation of a system based on these solutions is evaluated. The relevance of the data structures and algorithms devised in this work to the issues raised by developments in combinatorial libraries is also reviewed.

Intelligent pharmaceutical patent search on a near-term gate-based quantum computer

“…To represent patent claims, the Markush structure is commonly used 10 . The structures are depicted with multiple variable groups, which can all be independent of each other 11 . A Markush structure consists of an invariant core structure and variate substructures called R groups.…”

Representation and Searching of Chemical Structure Information in Patents

“…The enumeration of all possible specific members of the homologous series is again usually not an option, so a more appropriate step is the aggregation of specific components into their respective generic nodes. In the Sheffield Generic Structures Project (Lynch and Holliday 1996), several aggregation methods were investigated, leading to a transparent representation called a reduced graph (Gillet et al 1987). Figure 7 illustrates an example of such a graph in which aggregation is based on the ring (R) or non-ring nature of the features, and on further subdividing the non-ring features into those which are all carbon (C) and those which are non-carbon (Z).…”

Development of an EOS based on lattice cluster theory for pure components

“…In other words this is a sub-graph isomorphism problem [112], quite similar to the search of chemical substructures, discussed since the 1960s by chemistry informatics (see Engel [113] for a review). Although there exist several sophisticated algorithms to perform this kind of computation [114], we use a much simpler algorithm here, due to the fact that chemical diversity is not accounted for in the united atoms model and thus the task can be performed with less effort. The bases of the algorithm are the list of vertices ς (i.e.…”