MACCS databases

Some programs in the compound database management arena are compared in Figure 14. A software product that has controlled the lion s share of this market is MACCS." 4o CJACS mentions of REACCS, i which is a program for managing reaction databases are also plotted. ISIS, a recent front-end for accessing MACCS databases from desktop workstations in a distributed com-... 

Figure 9.3. MACCS— the Molecular ACCess System—an early structure indexing system. This program originally used fixed menus for searching, registration, and reporting. Later versions allowed users to customize the menus. The figure shows the result of a 3D pharmacophore search for ACE inhibitors. Out of a database of 115,000 structures, 21 fit the 2D and 3D requirements of the search query. The user could typically browse the "hits" from the search, save the list of structures to a list file, and output the structures to a structure-data file (SDFile). The MACCS database was a proprietary flat database system in which data of a given type, say, formula, was stored in a given file, indexed by the compound ID number.

ChemTgdk direct access to MACCS databases to retrieve centralized information regarding commercially available compounds and... 

MACCS-II is the tool now being used to link data contained in ORACLE databases with the structural information contained in MACCS databases. This link recently created by Molecular Design Limited (MDL), provides a bidirectional data path between MACCS databases and our relational databases (e.g., biological efficacy data, physicochemical data, chemical stockroom data, etc). It allows controlled retrieval of ORACLE data into a MACCS graphical display and printed graphics. 

The MACCS-II link has its advantages and disadvantages at the moment. To use it, you must always be in MACCS. This problem occurs because you cannot get information from a MACCS database from outside MACCS by any direct method. ORACLE does not have this problem. For example, it is possible to retrieve ORACLE database information into a FORTRAN procedural language program for further manipulation and display. What MACCS-II does provide is a strong link to the outside. This overcomes most of the problems associated with this missing link to MACCS. 

The Chemical Information Database contains general information about a chemical entity or drug formulation. Originally, all this information was contained in just a MACCS database. The difficulty with keeping all the data only in MACCS is that there is multiple information about a chemical entity. One of the most obvious examples of this is the data associated with each synthesis (batch) of the compound. There is also multiple information such as synonyms for the name of the compound that also must be stored. Since MACCS is not relational, the best one can do with such data in MACCS is to string data into fields (i.e., MACCS datatypes) and then do a string search of this field when trying to retrieve the information. 

Most chemical research groups using MACCS created one or more databases of proprietary chemical structures and associated property data. They also utilised the FCD database that was available from MDL in MACCS database format. That database was derived from the Fine Chemicals Directory published by Fraser Williams (Scientific Systems) Limited. 

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. 

The Chemical Database operation controls storage, retrieval, searching, and deletion of data in MACCS databases. The chemistry treated by MACCS database operations, such as substructure searching, is included in this facility. 

SEARCH. With the current molecule from DRAW or ATTACH as a query, this menu provides for novelty search or substructure search operations over a MACCS database (Figure 2). The search algorithms treat stereochemistry, parent status, tautomerism, isomerism, formula, etc. This menu relies on the Chemical Database facility of MACCS-II among others. 

REGISTER. This menu provides for storage of chemical structures in a MACCS database. Itrelies on the Chemical Database facility of MACCS-II among others. 

Database Interfaces. A company that uses a general DBMS for its biological information and a MACCS database for its chemical information might create a biological search menu and a biological-chemical viewing menu for use in conjunction with the chemical search menu. Then the biological database could be searched and the results viewed... 

Figure 9. A symbolic description of a hierarchy consisting of a MACCS-II database named CNSSTRUCS hnked to two tables, one of each in two RDBMSs. One RDBMS is local to the same machine, the other resides on a remote, but networked, machine. The data field that links the databases together is a registry number, EXTREG, a field common to the finked databases. The HView definition is summarised at the bottom of the figure. It specifies three segments of three database devices , one a MACCS database, and a local (no prefix) and a remote (prefix Remote- ) RDBMS. The databases physical names and the constituent relations or hierarchies are defined in the next two columns. Finally, the finking information is defined...

Remote MACCS Database FCD (Fine Chemicals Directory)... 

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