Web services are a standardized way of sharing applica-tion functions across networks using Web protocols

and XML messages. They provide users with a single source for functionality that can be shared between many applications. By using CambridgeSoft’s API’s and web services, clients retain the flexibility to interoperate between CambridgeSoft applications and other systems and retain the ability to change applications based on technical or business need. These web services provide easy access to CambridgeSoft’s chemically-intelligent process-ing algorithms and can be deployed for use with CambridgeSoft products, or other web-based and command line applications. An additional benefit is that web services are centrally managed resources, upgrade a web service and you upgrade every applica-tion on every desktop that uses it.

CambridgeSoft offers four types of web services:

1. Component web services, which provide a single service to multiple applications. 2. Application web services which allow access to one application throught multiple interfaces. 3. Customizable web services which allow users to create chemically intelligent services implementing custom business rules.4. Federated database web service, which allows searched of internal and external database through a single interface.

Component Web Services

CambridgeSoft Component Web Services (Figure 1) include:

RenderingGenerate graphical representations of chemical •

structure automatically using this web serviceGenerate GIF, BMP, PNG, EPS, TIFF, WMF, and •

EMF filesSupported input formats: CDX, CDXML, CHM, •

CML, CT, RXN, SKC, TGF, MOL and MSM File Conversion

Convert between chemical data formats•Interconvert any of: CDX, CDXML, CHM, •

CML, CT, RXN, SKC, TGF, MOL and MSM

NomenclatureGenerate chemical names from structures•Generate structures from chemical names •

Structure Cleanup

Cleanup structure diagrams according to IUPAC • standards

Supported input formats: CDX, CDXML, • CHM, CML, CT, RXN, SKC, TGF, MOL and MSM Chemical Properties

Calculate many chemical properties, including: • clogP, PSA, hydrogen bond donors and acceptors, melting point, boiling point, heat of formation

Supported input formats: CDX, CDXML, • CHM, CML, CT, RXN, TGF, MOL and MSM

Application Web Services

CambridgeSoft Application Web Services (Figure 2) are built on top of ChemOffice Enterprise. ChemOffice Enterprise (Figure 3) provides:

CambridgeSoft’s Web Services

WHITE PAPER

Figure 1. Component Web Services Diagram

1

Chemical database management framework•

Cheminformatics development platform•

Set of extensible Cheminformatics applications:•

Chemical Registration•

Materials Management (Inventory)•

Chemical Procurement•

Structure/Activity Reporting•

Chemical Document Management •

Figure 2. Application Web Services Diagram

Figure 3. Application Web Services Example

Customizable Web Services

Customizable Web Services are provided through a web service wrapper around ChemScript. ChemScript os the Cambridge-Soft chemical scripting environment that uses the Python scripting language to provide access to CambridgeSoft’s chemi-cal object model, chemistry algorithms, and chemical intelli-gence. Some example of web services that can be provided via ChemScript include.

S• alt splitting and stripping

Remove salts from structures or a database based •

on a pre-defined list of salt fragments

Template-based pattern replacement•

Enforce standard representations of functional •

group structures in chemical data

Standardize nitro group representation•

Standardize salt representation•

Substructure identification and mapping•

Generate atom by atom comparison of a molecule •

with a substructure

Positive matching provides an atom-by-atom map •

of the substructure atoms to those in the molecule

Common scaffold orientation•

Enforce standard orientation of structures based •

on the established orientation of a common scaffold

Federated Database Web Services

CambridgeSoft Federated Database Web Services (Figure 4) take advantage of CS’s ChemBioFinder Gateway technologies, which include the web services and a core database search tech-nology which take queries from an application and integrates data from multiple internal and external sources in the results. In addition to the web services component, ChemBioFind-er Gateway also provides a direct browser-based interface.

CambridgeSoft’s Web Services

WHITE PAPER

2

CambridgeSoft has utilized the web services inside of ChemBioDraw’s new Database Hotlink feature (Figure 5), which provides a live Internet connection to continually updated chemical data.

Figure 4. ChemBioFinder Gateway web services diagram

Figure 5. ChemBioDraw Ultra with integrated ChemBioFinder Gateway Web Service

CambridgeSoft’s Web Services

WHITE PAPER

3

A ChemBioDraw 11.0 user draws a molecule in the familiar ChemBioDraw application and activates the Database hotlink. The Federated Database Web Service opens a browser window, allowing the user to immediately view the resulting structure search “hits” across the full CambridgeSoft suite of databases. The user will see how many hits are available in each database and have links directly to the information or to a convenient subscription site to expedite access to the data

For more information about Web Services, ChemScript, or ChemBioFinder Gateway, please send email to software@cam-bridgesoft.com, or call 1 617 588-9300 in America, in Europe call 00 800 875 20000, or in Japan call 0120-731-800.

About CambridgeSoft

CambridgeSoft Corporation is a leading supplier of dis-covery, collaboration, and knowledge enterprise solutions, desktop software, scientific databases and consulting ser-vices to the pharmaceutical, biotechnology, and chemical industries. The Company provides:

Enterprise solutions, desktop software, scientific databases, and professional services for biotechnology, drug discovery and chemical research, including software, databases, and web sites which enable customers to create, analyze and communicate chemical, biological, and scientific informa-tion more effectively.

CambridgeSoft’s products are used primarily in the phar-maceutical, biotechnology and chemical industries, as well as in higher education and in academic and government research. The company’s principal software offering, Chem & Bio Office, which includes Chem & Bio Draw, is the de facto standard and primary communication tool on the chemist’s desktop. Chem & Bio Office Enterprise, an en-terprise implementation of Chem & Bio Office desktop, enables research information organizations to deploy appli-cation and information solutions using Internet, intranet, and extranet technologies