Substructures Searching Methods

Barnard JM. Substructure Searching Methods Old and New. J. Chem. Inf. Comput. Sci. 1993 33 532-538. An overview of the chemical structure search methods used in modem databases and in databases created before the development of computers powerful enough for topological stmcture searching. 

Historically, substructure search methods were first developed for dealing with 2-D structures, and later these techniques were either extended to become, or incorporated into, 3-D substructure search approaches. The same is true for maximal common substructure searching methods. Two-dimensional methods are not only useful tools themselves for many applications, but also an important foundation for the understanding and development of the 3-D counterparts in many cases. In this chapter, the SSS methods will be introduced first. Then, attention will be focused toward the discussion on MCSS methodologies. 

Applications of the Maximal Common Substructure Search Method... 

Substructure searching methods, then as now, retain pride of place in interest. Here, the advances are especially strongly evident many of the papers this week report on the operations of in-house and public structure and data retrieval systems, now very widespread in industry. Fourteen years ago, the ICI and BASF systems were two of a few operational search systems in industry, with Richard Feldmann s forerunner of the Chemical Information System(CIS) at the National Institutes of Health. The ICI CROSSBOW system, though, depended for some of its functions on the use of notations at the user interface, which restricted its use somewhat, as chemists wereunwilling to learn to encode structures for input. The performance of the BASF system was remarkable for the time, yet had already been in operation for over five years, and even included some generic structure storage and search capabilities. 

Though a number of earlier algorithms are in fact based on the same principle, the use of relaxation as a substructure search method was first suggested explicitly in the... 

JM Barnard. Substructure searching methods—old and new. J Chem Inf Comput... 

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