A review of chemical structure retrieval systems

Abstract

SUMMARYThis paper describes the development and current state-of-the-art in computerized systems for the storage and retrieval of chemical structure information. The main types of machine-readable structure representation -fragmentation codes, linear notations and connection tables -are described, together .with the retrieval algorithms which are used to provide structure and substructure search facilities. Current research work in chemical structure retrieval includes the development of techniques for the representation and searching of the generic structures which occur in chemical patents, for searching files of threedimensional structures, for ranking searches designed to identify compounds structurally similar to a given query compound, and the use of parallel computers to increase the efficiency of substructure searching. Chemical structure handling techniques are also applicable in a range of application areas, including chemical reaction indexing, computer-aided synthesis design and structure elucidation, and substructural analysis methods for the study of quantitative structure-activity relationships. KEY WORDSChemical information systems Machine-readable structure representation Registration search Structure search Substructure search

Locating Biologically Active Compounds in Medium-Sized Heterogeneous Datasets by Topological Autocorrelation Vectors: Dopamine and Benzodiazepine Agonists

“…Searching in databases of structures is usually performed by screens showing the presence or absence of structural fragments. 1 From the very beginning, we, however, intended to account in our structure representation for a variety of physicochemical effects, such as charge or polarizability, centered on the atoms of a molecule. Thus, we were faced with the problem of having to compare molecules with different numbers of atoms.…”

Databases in Protein Crystallography

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