From:	"Alberto Gobbi" <bgobbi <-at-> CHBS.CIBA.COM>
Date:	Thu, 1 Dec 1994 12:52:57 +1
Subject:	Available Chemical Databases 2

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






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