Software ChemBase

The first system designed to perform these basics was developed in 1989 [2]. In early 1990, a first version of 5000 entries was made available to the scientific community on an IBM PC DOS-based program ChemBase. Now, some 10 years later, the database has increased to several tens of thousands of entries, and the entire system can be searched with the powerful ISIS software [3] as rapidly as it was searched on the old computer systems. 

Four microcomputer-based structure management software programs were compared for hardware requirements and system features. These programs, ChemBase, ChemFile,... 

In 1986, several microcomputer-based software packages have become available which allow not only the creation of chemical structure files, but also the capability to search for specific structures, substructures and text from the files. Four of these newly available packages, ChemBase, ChemFile, ChemSmart, and PSIDOM, were reviewed and the basic system features compared. 

ChemBase. ChemBase, from Molecular Design Limited, is a very powerful structure and reaction management program which is part of a series of programs called the Chemist s Personal Software Series... 

Data Provided with Software. Table V shows the amount and types of data provided with each product. ChemBase and ChemSmart both provide sufficient databases and templates to give initial search examples and increased utility to the user. PSIDOM provides a large supply of templates and all of the programs allow stored structures to be recalled as templates. 

The IBM Personal Computer (PC) is becoming the chemical industry standard for workstation computers. To remain current with the move to workstation automation, and to continue to provide the chemical industry with structure-integrated programs. Molecular Design Limited has developed the Chemist s Personal Software Series. This family of professional software products is designed to assist individual chemists in their daily work and to increase their efficiency. The series consists of four programs ChemBase, ChemText, ChemTalk and ChemHost. 

Information from a publication in the Journal of Medicinal Chemistry has been used to illustrate some potential applications of the Chemist s Personal Software Series, ranging from chemical database management to mini/mainframe database access to report generation. ChemBase, ChemTalk, ChemHost and ChemText work together to provide a complete workstation information management system. 

Personal Computers. IBM PC s (personal computers) and clones with the MS-DOS operating system have become a popular microcomputing environment for the chemical/pharmaceutical industry. Many software products are available for this system including MDL s ChemText chemical word processor, ChemBase chemical database, and ChemTalk terminal program, ORACLE S RDBMS, and BBN s RS/1 statistics program. 

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. 

ChemBase database software was distributed by Molecular Design Ltd, San Leandro, CA, USA. 

Each document unit within B-Base includes chemical name, CA Registry Number (both only if handled within an article), authors, bibliographic reference, B chemical shifts, line width, solvent and coupling constants as shown in Figure 1 and basically described earlier. Structures with atom-related B and heteroatom chemical shifts are interactively searchable via ChemBase software, enabling the input and output of (sub)structures with atom-related shift values or... 

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