Substructure search systems

The pre-processing concepts have been a more recent development of substructure searching systems. These approaches have become popular since the mid-1980s, when the cost of the storage devices (hard disks and CD-ROMs) decreased. 

Granito, Charles E., "CHEMTRAN and the Interconversion of Chemical Substructure Search Systems," Journal of Chemical Documentation, 1 3(2), 72-74 (1973). 

Structure searching and display software are host-specific. The Softon Substructure Search System (S4) was developed by the Beilstein Institute and Softon of Graefelfing Germany (50). It is a full structure and substructure searching module. The S4 is used in-house by the Beilstein Institute and is operated by DIALOG. STN uses CAS ONLINE s messenger software for on-line structure searching of the Beilstein on-line database (51). 

Description> Acquisition> Retrieval, and Correlation File. This is the only other public substructure search system, apart from CAS Online, that provides full access to the CAS Chemical Registry File. The DARC file, commercially available on-line from Telesystems-Questel, offered the first public on-line implementation of substructural searching of the CAS Chemical Registry System. The advantages and disadvantages of the CAS Online and DARC systems have been discussed (49). 

Attias, R. "DARC Substructure Search System A New Approach to Chemical Information". J. Chem. Inf. Comput. Sci. 1983, 23,102-108. 

Hicks, M.G. and Jochum, C. (1990). Substructure Search Systems for Large Chemical Databases. Anal.Chim.Acta, 235, 87-92. 

The HTSS system has been previously used for substructure searches of the Beilstein database on the Orbit online system, but this service was withdrawn in 1992 and replaced by the Dialog online system [28], which allows one to perform substructure searches of the Beilstein database using another substructure search system called S4. 

Feldmann RJ, Milne GW A, Heller SR, Fein A, Miller JA, Koch B. An interactive substructure search system. J Chem Inf Comput Sci 1977 17 157-163. 

Attias R. DARC substructure search system a new approach to chemical information. J Chem Inf Comput Sci 1983 23 102-108. 

Hicks MG, Jochum C. Substructure search systems. 1. Performance comparison of the MACCS, DARC, HTSS, CAS Registry, MYSSS, and S4 substructure search systems. J Chem Inf Comput Sci 1990 30 191-199. 

Hicks MG, Jochum C, Maier H. Substructure search systems for large chemical data bases. Anal Chim Acta 1990 235 87-92. 

The development of efficient and effective substructure search systems has been based on a fast screening search to eliminate compounds that cannot match the query,... 

Softron Substructure Search System Gesellschaft fiir Technisch-Wissenschaftliche Software mbH Rudolf Diesel Strasse 1 W-8032 Grafelfing, Germany Tel. 49-089-855056, fax 49-089-852170 Management of databases of 2D chemical structures. PC, IBM, and VAX. 

The simple, two-stage procedure described above characterizes many current 2-D substructure searching systems (15), and also forms the basis for the 3-D searching systems described later in this review that said, the reader should note that other approaches to 2-D substructure searching are possible (see, e.g., refs. 44-46). 

It will be clear that there is currently much interest in the development of measures of 3-D similarity, and this is expected to grow as users become fully conversant with the capabilities of 3-D substructure searching systems. 

MOLMOUSE will be used as an input device for the Beil stein Structure/Substructure Search System currently under development. Both the PC- and the mainframe-based version of this system will use MOLMOUSE for input. 

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