Databases Molecular Design Limited

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

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. 

Molecular Design Limited (MDL) has marketed an Integrated Scientific Information System tlSISt. which provides the capability to query multiple systems, including binary, text, proprietary, and relational databases across glohal networks, thereby providing transparent deskiop access to multiple autonomous data sources. 

Available Chemistry Database, version 93.2. Distributed by Molecular Design Limited, San Leandro, CA. 

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. 

Fine Chemicals Directory - Database of commercially available chemicals, available from Fraser Williams (Scientific Systems) Ltd., London House, London Rd. Sth., Poynton, Cheshire SK12 lYP, U.K. and Molecular Design Limited, 2132 Farallon Drive, San Leandro, CA 94577, U.S.A. 

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. 

Comprehensive Medicinal Chemistry (CMC), Molecular Design Limited, San Leandro, CA 94577. An electronic database version of the Drug Compendium that is Volume 6 of Cow-prehenswe Medicinal Chemistry published by Pergamon Press in March 1990. Contains drugs already on the market. 

Molecular Design Limited has recently extended their MACCS-II chemical database system to MACCS-3D, for the storage and retrieval of three-dimensional atomic coordinates. Physical and biological data may be stored. A novel feature of MACCS-3D is the ability to recognize and remove duplicate coordinate sets. Coordinate sets can be retrieved from the database by specifying a combination of numerical and textual queries or by substructure. 

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