MACCS Integration

Guner, O.F., Hughes, D.W., and Dumont, L.M. An integrated approach to three-dimensional information management with MACCS-3D./. Chem. Inf Comput. Sci. 1991, 31, 408-414. 

While end user chemists had never been involved in our in-house chemical database development, when it became practical to look at graphics alternatives, they were an integral part of the decisionmaking. A task force of information specialists, systems analysts, and chemists evaluated the course of action whether to build a graphics system in-house, or to buy existing software. Economic factors continued to prevail, and it was seen that in-house development, however much preferred from a customization standpoint, would take too long to complete. The result of several months of discussion, demonstrations and site visits, was the decision to license Molecular Design Ltd. s MACCS system, the now well-known molecular connectivity-based retrieval system. 

The next step up in integration places as much information as possible in the chemical structure or reaction DBMS. For example, Molecular Design Limited s MACCS system has been used to store structures, reactions, biology, spectra, inventory, and document index information. This approach provides a good degree of data integration but suffers from poor performance for large databases. Additionally, the retrieval capabilities of the structure DBMS are inadequate for certain types of information. 

Chemical Database Considerations. Most researchers found the menu-driven chemical database operations of MACCS friendly and with a good selection of features for their work. They also appreciated the data integration that DATACCS provided between MACCS databases and data from other programs, but the separation of the programs made some applications cumbersome, at was needed was a system that combined the capabilities of MACCS and DATACCS and that interfaced to other programs more directly. 

A requirement of the integration shown in the scheme of Figure 1 is the capability for smooth data transfer. This is especially important in the area of reaction retrieval, particularly for the generation of special databases at mini/mainframe and microcomputer level and for the uploading and downloading of data. To ensure efficient transfer, data from various sources (e.g. REACCS, MACCS, ChemBase) should be compatible, the mechanism of transfer must be simple and fiexible (translation of data), and, most importantly, a standard format must be used. The standard for MDL software is the reaction datafile (RDfile, Figure 11), a further development of the standard SDfile for molecules. The RDfile contains complete structural information on reactants, products, catalysts, and solvents and all other pertinent data. 

Integrated Scientific Information System for management of databases of 2D and 3D structures and associated properties on multiple platforms. PC (Windows), Macintosh, Fujitsu FMR, and NEC terminal support of ISIS/Draw and ISIS/Base ISIS/Desktop. Academic version of ISIS/Draw available from http //www.mdli.com/. ISIS SAR Table for outputting structure-activity data to Microsoft Excel. MACCS-II for managing and searching databases of 2D and 3D structures on a single platform. Fixed conformation and conforma-tionally flexible searching of 3D databases. Databases of structures three-... 

As we continued to use 3-D database searching to develop synthetic targets, there was an increasing need to integrate 2-D chemical structure database facilities with molecular modelling facilities (Figure 11). This need, and a desire to provide the synthetic chemist with easily accessible lead discovery and optimisation tools (Figure 12), led us to choose MACCS-3D as our primary 3-D database tool. 

FIZ Chemie = Fachinformation.szentrum Cheniie ISl = institute for Scientific Information IRDAS = ISIS reaction database access system ISIS = integrated scientific information system JSM = Journal of Synthetic Methods MACCS = molecule access system MOS = Metlwd.s in Organic Synthesis, ORAC = Organic Reaction Acce.ss by Computer REACCS = Reaction Access System SMD = standard molecular data SPORE = Solid Phase Organic Reactions, STN = Scientific and Technical Information Network SYNLIB = Synthesis Library. 

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