From bgobbi -AatT- CHBS.CIBA.COM Thu Dec 1 07:16:21 1994 Received: from chsun.eunet.ch for bgobbi(-(at)-)CHBS.CIBA.COM by www.ccl.net (8.6.9/930601.1506) id GAA13812; Thu, 1 Dec 1994 06:53:38 -0500 Received: from Ciba-GW.CHBS.CIBA.COM by chsun.eunet.ch (8.6.4/1.34) id MAA06795; Thu, 1 Dec 1994 12:54:49 +0100 Received: from Central.CHBS.CIBA.COM by Ciba-GW.CHBS.CIBA.COM (4.1/Ciba2.0-R1.0) id AA18283; Thu, 1 Dec 94 12:53:55 +0100 Received: from wirz.chbs (cgchb.uss.is.chbs) by Central.CHBS.CIBA.COM id AA29496; Thu, 1 Dec 1994 12:53:28 +0100 (5.65c8/Ciba2.0-C1.1) Received: from is7w_gobbial1 ([192.37.34.17]) by wirz.chbs id AA10079; Thu, 1 Dec 94 12:53:23 +0100 (4.1/SMI-3.2-CG-1.1A) Message-Id: <9412011153.AA10079 %! at !% wirz.chbs> Sender: From: "Alberto Gobbi" To: CHEMISTRY ^at^ ccl.net Date: Thu, 1 Dec 1994 12:52:57 +1 Subject: Available Chemical Databases 2 Reply-To: bGobbi-0at0-CHBS.CIBA.COM Priority: normal X-Mailer: Pegasus Mail/Windows (v1.22) I yust have got this mail today from MDL, Alberto ------- Forwarded Message Follows ------- From: DM-: at :-mdli.com DATABASE PRODUCTS FROM MDL INFORMATION SYSTEMS 1-800-635-0064 14600 Catalina Street San Leandro, CA 94577 contact cherylk;at;mdli.com PHARMACEUTICAL DATABASES MDL Drug Data Report (MDDR) The MDDR database contains structure and biological activity information for 57,000 drug candidates. Every month it is updated with new biologically active compounds as they are disclosed. The progress of these compounds are then tracked through development and clinical trials. The information in MDDR comes from patents, conferences, journals, and company communications. MDDR is valuable in helping to identify structural features which may contribute to a given biological activity and in staying abreast of competitive discoveries. A 3D version is available. Comprehensive Medicinal Chemistry-3D (CMC-3D) The CMC-3D database provides 3D models and important biochemical properties for 6,500 compounds with biological activity. Developed from Pergammon s Comprehensive Medicinal Chemistry, data include synonyms, drug class, log P, and pKa. DATABASES OF AVAILABLE CHEMICALS The Available Chemicals Directory (ACD) The Available Chemicals Directory provides chemists with an efficient way to find supplier and pricing information for both research-grade and bulk chemicals. ACD includes 171,000 chemical substances representing 418,000 individual chemical products from 218 suppliers, making it the largest structure-searchable database of commercially available chemicals. It contains information on purities, forms and product grades, units, and prices. It also includes the address and phone for suppliers and their distributors. Licensed on an annual right- to-use basis, ACD is available in either MDL format or industry- standard ASCII format. Chemical Products Information (CPI) file The CPI file consists of supplier and pricing information for 418,000 chemical products built into preconfigured relational tables in ASCII format. These tables come with a tool kit for loading into Oracle, Ingress, and Rdb. The CPI file has an annual right-to-use license and can only be purchased if ACD has been licensed. Custom Databases for High-throughput Screening With the inclusion in ACD of large libraries of compounds that can be readily obtained for biological testing, registering these compounds into corporate databases is now a bottleneck. To alleviate this, MDL provides a perpetual license to the chemical structure, chemical name, and CAS registry number of compounds selected on a custom basis. OHS SAFETY SERIES DATABASES OHS MSDS on Disc OHS MSDS on Disc is a database of 18,000 material safety data sheets (MSDS) supplied on CD ROM for Macs or PCs (standalone or networked) and updated quarterly. Full text of the Code of Federal Regulations is accessible with a hot key , as are summary sheets and label information for the compounds. The PC version allows users to add up to 2000 of their own MSDS. OHS MSDS Reference Database The OHS MSDS Reference Database has 48,000 MSDS for 16,000 pure substances and 32,000 mixtures. It is updated quarterly and is used by the customers of chemical companies to provide their employees immediate access to safety label information, summary safety sheets, and material safety data sheets for commonly used commercial chemical products. MDL provides consulting and programming services to help with data integration and writing custom user interfaces. OHS MSDS Inventory Match Database This file of 90,000 independently-researched MSDS is used to match all entities in a company s chemical inventory system and is updated quarterly. Unmatched MSDS can be specially generated in order to provide 100% coverage. This database is used as both a research reference tool and for regulatory compliance. A right-to-distribute license for individual MSDS is also available to chemical manufacturers. DATABASE OF BIOTRANSFORMATIONS Metabolite Metabolite is a complete metabolism information system containing key information about metabolic transformations of xenobiotic compounds from the literature and a registration system to input proprietary metabolism studies. Information in the database was abstracted from Biotransformation of Drugs (1977-1983), Pharmacokinetics (1986- 1990), and original metabolism literature from 1990 onwards. Metabolite is released semiannually. The database provides indexing of path and scheme information for the metabolic transformations and includes data on species, route of administration and excretion, analytical methodology, parent compound class and physiological activity. REACTION DATABASES The ChemInform Reaction Library (ChemInform RXL) ChemInform RXL is a collection of 371,000 novel syntheses and preparative methods in organic chemistry from 1946 onwards. The reactions are selected to answer a wide range of questions pertinent to combinatorial and discreet synthesis including the role of steric interactions, substituent effects, structural effects and functional group compatibility. ChemInform RXL is updated with approximately 50,000 reactions annually and covers the following areas of chemistry: 1. new reactions, including enzymatic or microbial processes 2. applications of known methods to the synthesis of new compounds 3. improved synthetic methods and application of new reagents 4. syntheses of natural products of general importance 5. use of novel organo-element compounds and catalysts in synthesis The Reference Library of Synthetic Methodology The Reference Library is a collection of 170,000 innovative and significant reactions in the synthetic literature from 1946 to 1990. The focus is on novelty of methodology and the best reaction has been selected to represent a specific methodology. Current Synthetic Methodology (CSM) Current Synthetic Methodology is a selection of significant reactions to synthetic chemists. It consists of approximately 7,000 new reactions each year from ChemInform RXL from 1992 onwards. The focus of the database is: 1. new reagents or important modifications of known reagents 2. chemo-, regio-, and stereo-selective reactions 3. new synthetic methodology, emphasizing reactions of general use REACCS-JSM REACCS-JSM contains new methods for organic synthesis abstracted from the primary chemical and patent literature from 1980 onwards. The database is an electronic version of Derwent s Journal of Synthetic Methods. The focus of the database is novel functional group and ring chemistry, protecting group chemistry, and heterocyclic chemistry. The database is updated with approximately 3,000 new reactions each year. Comprehensive Heterocyclic Chemistry (CHC) CHC is a compendium of heterocyclic chemistry published in the chemical literature through 1983. The source of the information in the database is Comprehensive Heterocyclic Chemistry, 1984. The database focuses on synthesis of heterocycles, reactions of heterocyclic systems, and use of heterocycles in the synthesis of non-heterocyclic structures. ORGSYN ORGSYN contains proven high-yield synthetic methods and preparations of specific compounds of broad interest to synthetic chemists. Information in the database is abstracted from Organic Syntheses. The database has model synthetic procedures and preparations of common reagents which are independently tested and optimized. Explicit experimental details and hazard warnings are included. For more information on these databases, please call 1-800-635-0064. Best regards, Dale Mehl Director of Marketing Database Business Unit MDL Information Systems dm $#at#$ mdli.com