Chemical Information Announcement of the Decade

Summary

At the Spring ACS exhibition in Denver, Chemical Design is announcing and
demonstrating several major new enhancements to Chem-X. As a result of
these enhancements, Chemical Design now provides the first low cost
distributed chemical information system intended for widescale use in the
pharmaceutical and chemical industries for storing and searching chemical
structures and associated information.

There are four main components of the new enhancements:

* 2D database searching with 2D draw, display and enhanced
  reporting options;
* Reaction searching with atom mapping, product/reactant
  constraints, condition and other text search options;
* Interfaces to relational databases such as ORACLE with read,
  write and search capabilities; and
* Client-server distributed searching.

In addition, several new partnerships have been formed with database
suppliers including

* Chapman & Hall for the supply of three databases totalling 
  over 200,000 structures with 2D structures and extensive
  textual information;
* InfoChem for the supply of several reaction databases
  previously available for use with Molecular Design's reaction
  database products (the largest searchable database contains
  370,000 reactions with a linked library of 1,800,000 reactions,
  to give further examples of reactions of the same type);
* Synopsys for a specialist protecting group reaction database;
* SPECS & BioSPECS for a database of over 20,000 molecules for
  which they can supply samples.

Chem-X is currently used by many leading pharmaceutical and non-profit
research organizations for 3D database applications, including Glaxo,
Rhone-Poulenc Rorer, Akzo, Fisons, Roche, Boots, American Hoechst and NIH.
Several of these organizations have over 200,000 structures loaded into
ChemDBS-1 and one has over 400,000 structures. Although the database
technology is essentially unchanged in the new 2D database searching and
reaction searching capabilities, extensive changes have been made to the
user-interface.

At present, most pharmaceuticals use VAX and terminal-based 2D and reaction
searching products supplied by Molecular Design and known as MACCS and
REACCS. In addition, some companies are also evaluating a new distributed
information system from Molecular Design known as ISIS. "The fact that
most companies are envisaging moving to a distributed client-server
database architecture over the next few years, improves our market
opportunity", commented Keith Davies, Technical Director of Chemical
Design, "Most people also believe that ISIS is far too expensive and that
MACCS has a limited life time of 2 or 3 years".

The entire Chem-X system is available on a range of desktop hardware
including 486 PCs, Mac II's as well as workstations such as the SUN
SPARCstation, IBM RS/6000 and Silicon Graphics IRIS. The preferred server
options are DEC Alpha and the RS/6000 servers, although Chem-X is also
available for VAX and other servers.

Company Background

Chemical Design Ltd was formed by Keith Davies and his sister Mary in 1983
while they were chemistry research students at Oxford University, UK.
Keith was one of the pioneers of molecular modelling, gaining a Junior
Research Fellowship at Lincoln College to pursue his work on the use of
low-cost raster graphics hardware for molecular modelling. The company
grew rapidly in the early years from 1983 to 1988. Funded by its profits
during that time period, it expanded into hardware sales and expert
systems. By 1990 Chemical Design decided to restructure and discontinue
activities in these two areas, hardware and expert systems, which were
creating losses for the company. The company returned to strong
profitability in 1991 -and 1992 with a staff of 20 and a turnover of
$3,000,000. Keith remains the major share holder in Chemical Design with
no external investment.

Chemical Design currently offers a modular product known as Chem-X which is
used by over 400 sites world-wide, including divisions of most leading
pharmaceutical companies. The software includes molecular structure
visualization, computation and database capabilities.

The company has retained its innovative edge with a strong emphasis on
standards, user-interface, quality and after sales service. This has
resulted in a completely new menu driven user-interface supporting Motif
menus, rewritten documentation, availability of the entire system on small
memory configuration PCs (under DOS now and MS-windows in mid-1993),
Macintosh IIs, a range of UNIX workstations and VMS (VAX and Alpha). The
result is a product which is ready for the 1990s, and would not be
recognised by those who have not seen it since the 1980s.

The first database module was introduced in 1986 for storing 3D chemical
structures relating to the same research project. In 1990, Chemical Design
announced a 3D database module, ChemDBS-3D, designed for searching large
databases of over 100,000 structures for discrete geometric arrangements
of atoms known as pharmacophores. The major difference between ChemDBS-3D
and other software, such as MACCS-3D from MDL, Catalyst from BIOCAD and
Sybyl/3DB from TRIPOS, is the ability within ChemDBS-3D to cope with the
many different shapes adopted by a single typical drug molecule (known as
conformational freedom of the molecule). Several early customers,
including Rhone-Poulenc, Akzo (Organon) and Wellcome, have stated publicly
that ChemDBS-3D has allowed them to make discoveries leading to new
patents or molecules in development. Such testimonies and published papers
have helped establish Chemical Design's reputation for a 2 year lead in 3D
database technology.

In addition to searching technology, Chem-X includes a 2D to 3D structure
builder and interfaces to MACCS-II, DARC from Questel and SMILES from
Daylight Software. This allows 2D chemical structures to be converted into
3D structures and loaded into a Chem-X database at a rate in excess of
100,000 structures/day. Chemical Design has continued to pioneer the 3D
database field with the release in October last year of an innovative
pharmacophore identification capability. This technique can analyse the
available conformations for many active molecules (typically 50-100) and
suggest possible pharmacophores which all the molecules can exhibit. These
pharmacophores are then used to select from databases further molecules to
be tested for activity.

Chemical Design offers two classes of license. The Personal License is a
low cost single-user, dedicated CPU license for which there is an annual
fee to include support and updates. On PCs and Macintosh IIs a Personal
License for an entry level database system (5 modules) costs as little as
$2500 per year. The Network License is available for larger installations
and its cost is dependent upon the number of concurrent users on a local
site network, rather than the speed of the hardware or the number of CPUs.
A 1-2 User Network License costs $9500 per module. Therefore an entry
level Network database system would cost $47500. A range of support
options is available including regular on-site visits by Application
Specialists with prices from 15% of the

New Products ChemDBS-2D for 2D database searching

Much of the technology required for 2D database searching including
database keys, text data, numeric data and substructure searching, is
already present in Chem-X's 3D database system. In addition, users of 2D
database systems desire:

* 2D diagrams on the screen for search queries and reports;
* Multi-structure printed (PostScript) reports; and
* Interfaces to relational databases for searching and reporting.

ChemRXS for reaction database searching

There are only subtle differences between a 2D structure and reaction
database system. The reaction database product will provide:

* 2D sketching of query input in terms of reactants and/or
  products;
* Concept of atom to atom mapping from reactant to product 
  for searching and display;
* Concept and display of reaction sites;
* Searching by reactant and/or product substructure;
* Full literature citations for reactions;
* 2D database style reporting; and
* Text keyword data searching of citation elements, 
  e.g. journal or author, and reaction conditions, e.g. solvent.

Interfaces to ORACLE, Ingres and System 1032

These new interfaces provide important read/write and search access for
relational databases such as those created using ORACLE, Ingres and System
1032. Such relational databases provide a common form of storage for
biological data and the interfaces allow these valuable data sources to be
exploited using Chem-X functionality.

Client-server module

An important and useful new module provides the ability to use Chem-X
effectively within a distributed database environment. Low level PCs,
Apple Macintoshes and even terminals can be used to generate queries for
searching on the main database, itself stored on a VAX or UNIX server.

Database Partners of Chemical Design

Chemical Design has reached agreement with a number of leading suppliers of
chemical information to enable the data owned by these organizations to be
supplied in a form compatible with Chem-X. Contact addresses and
telephone/fax numbers are provided but further information about all of
the products listed may be obtained from Chemical Design.

Chapman & Hall

Since 1990, Chemical Design has been able to supply the Chapman & Hall
Dictionaries of Drugs (15,000 structures), Fine Chemicals (120,000
structures) and Natural Products (54,000 structures) in a format suitable
for use with ChemDBS-3D. This database contains structural co-ordinates
and text data, including literature references. A 2D database, based on
the same dictionaries, is now available for use with the new ChemDBS-2D
module.

Contact: Chemical Design Inc, Suite 120, 200 Route 17 South, Mahwah, NJ
07430, USA Tel: 201529 3323; Fax: 201529 2443

Chemical Design Ltd, Roundway House, Cromwell Park, Chipping Norton, Oxon,
UK Tel: +44 (0)608 644000; Fax: +44 (0)608 642244

Derwent

Since 1992, Chemical Design has been able to supply the Derwent Standard
Drugs File as a 3D database. This database, SDF-3D, contains information
and co-ordinates for approximately 30,000 drug structures with biological
activity. It is also available in a 2D format.

Contact: Chemical Design Inc, Suite 120, 200 Route 17 South, Mahwah, NJ
07430, USA Tel: 201529 3323; Fax: 201529 2443

Chemical Design Ltd, Roundway House, Cromwell Park, Chipping Norton, Oxon,
UK Tel: +44 (0)608 644000; Fax: +44 (0)608 642244

SPECS and BioSPECS

The 2D database supplied by SPECS and BioSPECS contains information for
around 20,000 structures of commercially available drug compounds.

Contact: Speciality Chemicals Services [SPECS] B.V., P.O. Box 17203, 2502
CE The Hague, The Netherlands; Tel: +31(0)70 36151 11; Fax: +31(0)70 36150
93 CAS

A 3D database of around 370,000 template structures is provided by Chemical
Abstracts and includes CAS registry Numbers, connection tables and 3D
co-ordinates.

Contact:  Chemical Abstracts Service, 2540 Olentangy River Road, P.O. Box
3012, Columbus, Ohio 43210-0012, USA; Tel: 614 447 3600; Fax: 614 447
3713

InfoChem

InfoChem currently supplies three selective reaction databases, subsets of
their full database of around 1,800,000 reactions drawn from over 1000
journals world-wide. These are ChemSelect (10,000 reactions), ChemSynth
(80,000 reactions) and ChemReact (370,000 reactions) and are all now
compatible with Chemical Design's ChemRXS.

Contact: InfoChem GmbH, Landsberger Strasse 408, 8000 Munich 60, Germany
Tel: +49 89/58 30 02; Fax: +49 89/58 03 839

Pool, Heller & Milne, 9520 Linden Avenue, Bethesda, MD 20814, USA Tel:
(301) 493 6595; Fax: (301) 897 3487

Synopsys

Synopsys have abstracted a specialist protecting group database of 10,000
reactions. This provides systematic coverage of protection and
deprotection reactions with an emphasis on stability and lability data and
is appropriate for use with ChemRXS.

Contact: Synopsys Scientific Systems Ltd, 175 Woodhouse Lane, Leeds LS2
3AR, UK Tel: +44 (0)532 336514; Fax: +44 (0)532 336514

ISI

ISI supply a well-known database comprising around 180,000 current
reactions.

Contact: Institute for Scientific Information, 3501 Market Street,
Philadelphia, PA 19104, USA Tel: 215 386 0100; Fax: 215 386 6362

Hardware Partners

The Chem-X software is available on a wider range of hardware platforms
than any other modelling software. On all implementations the same
easy-to-use menu tree is supplied. Chemical Design currently has marketing
agreements with a number of leading hardware manufacturers.

Digital Equipment Corporation

Chem-X was originally written for VAX computers in 1983. Since then, the
range of supported hardware platforms has greatly expanded and, in 1993,
will include the powerful Alpha series appropriate for database
applications.

IBM

Chem-X performance on the IBM PC 386/486 is impressive, providing the full
functionality also available on the faster RS/6000 series of workstations.
However, the RS/6000, with exceptional disk I/O performance and fast CPU
provides an option for use as a database server.

Silicon Graphics

Silicon Graphics supply a range of high performance graphics workstations,
including the IRIS, Indigo and Challenge. All these workstations provide
full Chem-X compatibility and are appropriate for graphically demanding
modelling applications.

Apple Computer

The Apple Macintosh II implementation of Chem-X, first released in 1992,
provides an alternative stand-alone desktop solution. As with the PC, all
Chem-X functionality is available on the Macintosh.

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