MACCS Interfaces

Biological Database Considerations. Since MACCS was oriented to the needs of the research chemist, biological test data and inventory information were easier to treat externally. Many chemical/pharmaceutical companies utilised a general DBMS for data related to chemical structures. These systems served their purpose well, except when chemical structures needed to be inserted into reports or otherwise keyed directly. What was needed was a system that could key both structures and general DBMS data. This required a system that interfaced MACCS with general DBMS s directly. 

Besides having a graphical user interface, MACCS-II also provides access to structures through MEDIT, a structure editor which is available from the command line or from a MACCS-II program. The MEDIT language has been extended to allow for the definition, identification, modification, and deletion of SGroups. 

MACCS-II enables direct interface with other database management systems, such as the Relational Database Management System (RDBMS) and Oracle, so that databases which contain text and numeric data for which special interfaces are normally needed can be constmcted. Eor example, an Oracle MACCS-II linked system is currendy being used by the National Institute on Dmg Abuse (113) to develop a database that will allow scientists to determine the molecular stmctures of cocaine and other controlled substances as well as designer dmgs. 

MACCS-II enables direct interface with other database management systems, such as Ihe Relational Database Management System RDBMS) and Oracle, so that databases that contain text and numeric data, for which special interfaces arc normally needed, can be constructed. 

ChemCore module to three-dimensionalize 2D structures, interfaces to reformat MACCS, SMILES, or DARC-2D databases, ChemDBS-1 module to build 3D databases, and ChemDBS-3D module to search 3D databases. Database searching accounts for conformational flexibility while storing only one conformation. Chapman 8c Hall s 3D Dictionary of Drugs (12,000 medicinally interesting compounds), 3D Dictionary of Natural Products (50,000 antibiotics, alkaloids, and terpenoids), and 3D Dictionary of Fine Chemicals (105,000 organics). 

We currently use the link in two different ways. In one case the link takes place totally using the MACCS programming interface. The other uses the ability to suspend and exit MACCS, enter an outside apphcation and then return to MACCS. Both of these methods have their advantages and disadvantages. 

Our Chemical Datasheet , which contains the set of chemical data for a particular synthesis of a compound, is a pure MACCS interface application. The data sheet is a report and because of this, it lends itself well to a pure MACCS apphcation. It retrieves MACCS structural and ORACLE-related data and places it on a sheet of paper or a terminal display. It does not require manipulation of relational data by the person using it. This is not to say that the MACCS programming interface does not allow one to do this. It does, but with a great deal of program development. 

The MACCS programming tool consists of building an application out of graphical display boxes . One electronically paints boxes on a graphic computer terminal and each box can then be programmed to read and write an individual piece of information (i.e., a field). This tool easily places one record of information (i.e., a set of records) in one or more tables. It also easily retrieves them. What is difficult to create is multiple record reads and with even more difficulty, multiple record writes. The interface is still basically a MACCS interface One structure. One record . With the advent of our relational design it is actually One structure, many records . 

Those parts of the pharmaceutical database which handle input and output of structural formulae, i.e., the registration of compounds, the data sheets, and part of the result output are implemented using MACCS-II. A typical data sheet output is shown in Figure 2. One of the features of MACCS-II which we heavily use is the interface to the ORACLE database management system. The example data sheet shown in Figure 2... 

Two key features incorporated into ChemSketch allow the creation of composite documents. The first is the MACCS interface. The user, after extracting an MDL metafile can press the M keyboard switch and quickly review or modify the structure or reaction on the screen. The second key feature is the Save for DECpage command. This command converts the currently displayed structure into a file which contains the ReGIS commands required by DECpage to produce the composite document. Figure 4a is an example of a structure that was extracted from the Fine Chemicals Database of MACCS and placed into this document. 

The CDD staff concluded that MACCS could not rephcate the registration process of CSIS. It also did not provide the sophisticated generic substructure searching capabilities which are used in a least 45% of the searches executed by the CDD staff. The absence of an interface with the department s ancillary databases was another serious deficiency of MACCS. 

The recent installation of MACCS-II with the Customisation and DBMS Interface modules has provided the capability to interface chemical structures with ancillary data. After receiving training from Molecular Design Limited, the CDD staff and Corporate computer support staff developed screens and sequences to customise MACCS-II for the MSDRL environment, and to replace the current version of MACCS. An orientation program was prepared to acquaint the user community with the new facilities and commands. Technical assistance was given to convert, where necessary, the scientists project files. 

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. 

Applications Adaptability. In 1984, many chemists appreciated 4th generation capabilities and wanted a system that allowed scientific programmers to create menu-driven interfaces for their applications. In addition, they wanted to include the menu-driven chemical database operations of MACCS as part of their applications packages. This would minimise the need to learn multiple systems such as MACCS, DATACCS and DBMS s, and improve their productivity. In summary, scientists needed a system with the adaptability to meet the research application needs of their multidepartment chemical/pharmaceutical companies. 

The capabilities of MACCS-II with its optional Customisation and DBMS Interface Modules are described below in terms of its facihties, MACCS menus, and application possibilities. 

The General Database operation controls storage, retrieval, searching, and deletion of data in general databases that interface to MACCS-II. ORACLE or System 1032 DBMS interfaces are available from MDL. Other DBMS s that have interface architecture similar to ORACLE S may be user-programmed for use with this facility. 

MACCS-II with its Customisation and DBMS Interface modules can be tailored to the chemical-scientific database needs of entire organisations or individual research groups. Customisation features allow MACCS-II to treat applications expressed in 1984 and many applications that go beyond those. These applications include interfaces with database systems, scientific programs, and scientific instruments that are used in regulatory reporting, laboratory information, and inventory systems. Examples of some applications are as follows. 

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... 

Once many in-house, chemical structure data bases had been built, the users began to realize that it was more efficient to use commercially-available structure handling software for structures alone (or structures and a minimal amount of related property data) and to take advantage of data base management systems to handle property data. Molecular Design Limited (MDL) and Telesystemes modified their MACCS and DARC software, respectively, to allow for the appropriate interfacing of structures and data. 

The expression major vendor was used advisedly in the above. In most of the collaborative ventures seen so far a major vendor uses the products of a small software house or develops software himself. From the viewpoint of the users, it is unfortunate that major vendors cannot cooperate with each other. The prospects for a supported MACCS interface to the CA Registry File are still not good. 

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