MSDRL/CSIS

In-house chemical information management systems began to emerge at some of the larger chemical and pharmaceutical firms. These included CONTRAST and SOCRATES at Pfizer, SYNLIB at SmithKline, COUSIN at Upjohn, MSDRL/CSIS at Merck, and CROSSBOW at ICI (27). The Chemical Abstracts database was made available online in 1967 (28). In 1980 this became CAS ONLINE. A compre-... 

At this point only two alternatives remained MACCS from Molecular Design Limited (MDL) and enhancing CSIS. A comprehensive study by the Corporate computer support group concluded that 36 man-months were needed to complete the work begun in 1982, to enhance CSIS to an online interactive system. MSDRL management felt that a commercial system would be able to meet the scientists needs in much less time. Also there were only a few IBM compatible terminals in MSDRL, in contrast to the many VAX compatible terminals. Acquiring more IBM terminals presented an additional cost factor to enhancing CSIS. The decision was made to drop CSIS from further consideration. 

Much was known about MACCS from demonstrations and extensive discussions with the MDL technical staff. However, many questions remained. An agreement was negotiated with MDL to provide Merck and Co., Inc. with a VAX version of MACCS for a ninety-day evaluation period. Concurrent with these negotiations were discussions on the design of MACCS data format comparable to CSIS format and a methodology for converting the CSIS database. The CDD and MSDRL staffs also received training in theuse of MACCS. 

Lease negotiations were concluded and MACCS was installed on the MSDRL VAX in November, 1984. A few project files were generated from CSIS. These provided opportunities to refine the CSIS conversion programmes and develop quality control procedures. Four chemists were hired and trained for the quality control work, and the database conversion began in the second quarter of 1985. CSIS records were converted in blocks of 6,000 records each and in L-number order. The L-numbers from each batch that failed to generate a connection table were saved in a separate file. A CSIS structure print and the corresponding MACCS plot were manually compared by the quality control staff for each record that was converted. Approximately 30% of these required some correction to the structure diagram and/or the text data. 

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