MACCS system

The total number of chemical compounds registered as their substrates, cofactors, and products are 842 on July 1988 and Increase with each update of the database. Chemical structures of these chemical compounds are stored with the related enzyme names on a MACCS system (Molecular Design Ltd) Installed on a FACOM-380 In the Institute for Chemical Research, Kyoto University. Few Inhibitors are registered now, because we have Just started collecting the chemical structures of the Inhibitors of the enzymes In this database. 

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. 

The Kodak chemist can now find out whether a compound is known (using either CAS or MACCS systems) what data is held on a known compound whether a sample is available whether a compound is commercially available and how to synthesise a compound (since multiple REACCS databases are searchable). 

The Kodak Registry at Columbus will continue despite Kodak s purchase of MACCS. Certain features of the CAS system are essential. At the moment the MACCS system is updated once a month with CAS input. Kodak is negotiating with CAS for electronic daily transfer of connection tables and their system from Columbus to Rochester. Kodak propose to add more subset indicators to their Registry ADMS and Unk in more data files once MACCS-II and a relational database management system have been implemented. They will continue training users. Various Kodak/CAS/MDL enhancements and the implementation of new technologies are planned. 

Twenty years is a relatively long time for a custom in-house-developed system of this type to survive. This is particularly true since viable commercial chemical database software came into existence in the late 1970s in the form of the MACCS system, which was widely adopted by industry, but the object of a great deal of user dissatisfaction. Cousin was regularly reviewed by both inside and outside reviewers against other available systems and remained the recommended choice. We believe that some of the reasons for this longevity were the following ... 

MACCS/ISIS Databases and DB management systems Daylight Chemical Infor-mation Systems Molecular Design Limited, Inc. (MDLI)... 

MDL Information Systems, Inc. MDL provides modular software systems for managing chemical information, as weU as related molecular and reaction databases for use with the software. MDL s database management programs, MACCS-II and REACCS, provide access to compound and reaction databases and also have the capabiHty to manage user-created databases (37). Although MDL is not considered to be an on-line database vendor, it is mentioned here because of the value of its information products and services to the chemical industry. 

Nuclear Magnetic Resonance Spectroscopy. Bmker s database, designed for use with its spectrophotometers, contains 20,000 C-nmr and H-nmr, as weU as a combined nmr-ms database (66). Sadder Laboratories markets a PC-based system that can search its coUection of 30,000 C-nmr spectra by substmcture as weU as by peak assignments and by fiiU spectmm (64). Other databases include one by Varian and a CD-ROM system containing polymer spectra produced by Tsukuba University, Japan. CSEARCH, a system developed at the University of Vieima by Robien, searches a database of almost 16,000 C-nmr. Molecular Design Limited (MDL) has adapted the Robien database to be searched in the MACCS and ISIS graphical display and search environment (63). Projects are under way to link the MDL system with the Sadder Hbrary and its unique search capabiHties. 

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. 

MACC was established in 1967 and encompasses nearly 50,000 square miles from Virginia to New York. MAAC contains the PJM centrally dispatched electric control area, which is the largest such area in North America and the third largest in the world. PJM Interconnection became the first operational independent system operator in the United States on Januai y 1, 1998. 

In addition to the commonly used MACCS structural fragment keys (MDL Information Systems, Inc., San Leandro CA) and Daylight or UNITY fingerprints (Daylight... 

D. MACCS-3D a new database system for three-dimensional molecular models. Chem. Inf. Syst. 1990, 42-49. 

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. 

Stanley V. Kasparek, Computer Graphics and Chemical Structures Database Management Systems, CAS Registry, Chembase, REACCS, MACCS-II, Chemtalk, Wiley, New York, 1990. 

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