ChemNews.Com VOL 9 NO 1

In the world of chemical information-based research, trends and patterns spotted by data mining and statistical analysis gain credibility as data volumes grow. Surprisingly, even as the value of chemical information increases, the number of providers is declining through consolidations and acquisitions. Different forms of information are used throughout a project. In drug discovery, for example, scientists consult information sources during the initial literature and patent-searching phases, through biochemistry, screening and candidate selection, preparative and analytical chemistry, and submission of regulatory documents. At present, no universal information source and no universal viewer covers this range of information needs, and it seems unlikely that this will change any time soon. Still, information consumers want suppliers to make their information available through a small number of widely used viewers to facilitate integration of the different forms of information needed in their research.

Consider the value of stored information in the success stories of two recent blockbuster drugs. Rogaine® (minoxidil), first developed as an antihypertensive, has earned its manufacturer far more as a treatment for alopecia (baldness). The purpose for which the now-infamous Viagra® (sildenafil citrate) was developed is pretty well forgotten. In both cases, the manufacturer profited from proprietary information gathered earlier. We can only wonder what other gems are hidden within the data stores of discovery research labs.

Chemical Intelligence on the Web

Ordinary Web browsers present textual and graphical data, but cannot deal with chemical structures and models. In issue 6.4 of the CS Catalyst we introduced the ChemDraw Plugin and the Chem3D Plugin, which add chemical intelligence to popular browsers. The Plugins deliver "live" chemical structures-i.e., models which contain the information required to make them meaningful to ChemDraw and Chem3D-and enable interactive chemical applications which accept structural input, deliver it to computational and database servers, and return the results. Chemically intelligent browser plugins seem to offer the best hope for integration of the different forms of chemical information, within the familiar World Wide Web paradigm.

An example of a Plugin adding structural intelligence to a text-oriented application is the recent development of a combined patent searching system. Manning & Napier Information Services (Rochester, NY) added CambridgeSoft's ChemDraw Plugin to their MAPit¢â system for natural-language patent searching. The chemical structures in these patents are maintained by Questel-Orbit, a unit of the French telecommunications company working with INPI, the French patent office, which is the European patent storehouse. With the Plugin-enhanced MAPit, users begin with general searches by phrases or topics of interest, select the most relevant patents (including antecedent and later referencing patents), then view the structural information in them. They can also use chemical structures as the input to a patent search.

In a related development, the U.S. Patent Office has made the CDX file format (ChemDraw's native file format) the standard for chemical structure drawings in patents issued after January 1, 1999. This will further encourage applications that employ structural searching of patents.

Below is a summary of additional chemical information developments.

CambridgeSoft's ChemInfo

Providing both CD-ROMs packaged with software and databases over the Web, CambridgeSoft continues to expand its offerings. A 70-catalog version of the ChemACX database of commercially available chemicals was released with the ChemOffice WebServer (see CS Catalyst 6.3), and a 120-catalog version is now available. The reaction component of ChemInfo has also been strengthened by new features in ChemFinder (see article on ChemOffice 2000 on page 18 of this issue) which link the solvent and catalyst structures with each stored reaction.

CambridgeSoft's Web services build on the popular ChemFinder.Com, which consists of ChemINDEX Net (including the former ChemFinder WebServer) and ChemACX Net (containing the complete chemical catalogs of Fisher, Acros, Lancaster, and TCI). These can be used by anyone who signs up for a no-charge ChemClub membership. The award-winning ChemINDEX database has over 100,000 common chemicals-more than the Merck Index and the CRC Handbook combined-and features links to Web sites about the chemicals. Two premium services add further resources. ChemInfo Std includes ChemACX Net, ChemINDEX Std with substructure searching on a dedicated server, and ChemRXN Pro, a database of over 16,000 reactions from ISI's databases. ChemInfo Pro adds the full ChemACX Pro database of 120 catalogs to the ChemInfo Std service.

ACD Labs

ACD Labs offers a series of extensive spectral libraries for use with its drawing and database packages. The NMR libraries cover 1H (81,000 structures), 13C (67,000), 19F (11,485), and 31P (18,500) spectra. For IR, ACD Labs offers the NIST database of FT-IR spectra for 5,200 compounds, and for mass spectra, the NIST/EPA/NIH database contains information for 102,000 compounds. ACD Labs also has the ACD Dictionary of systematic names, common names, and structures for over 48,000 compounds.

Beilstein Information

Tracing its roots to Konrad Beilstein's first compilation in 1881, this company offers access to information on structures, physical properties, reactions, and literature for over 7 million organic compounds through its CrossFire system. Among other offerings are the Web-based Beilstein Abstracts service and the AutoNom software for generating IUPAC names from chemical structures.

Chemical Concepts / Wiley

Chemical Concepts continues to bring its vast spectral collections online with its SpecInfo offering. The concentration on NMR (both 1H and 13C) and mass spectra makes this database useful in structure elucidation. Chemical Concepts' entire collection numbers over 500,000 spectra, including hetero-NMR and IR data.

ChemSW

Among its wide selection of Windows chemistry software, ChemSW now offers over 20 databases, 8 of which are structure-based and searchable using ChemFinder. Others are descriptive, defining industry terminology or acting as electronic handbooks. ChemSW also offers the CISPRO chemical inventory system (see feature article in CS Catalyst 6.3), which can link to ChemFinder and its databases.

CRC Press

Long venerated by chemists for its series of handbooks and tables, CRC Press has added a focus on electronic products. Five packages, including the popular Properties of Organic Compounds, are available through CambridgeSoft's ChemStore, described in CS Catalyst 6.4. The Standard Math Interactive Pro program brings CRC's reference tables into the electronic age and embellishes them with expression evaluation, editing, and publishing features. A ChemOffice-compatible edition of Properties of Organic Compounds is currently in preparation. Since our last round-up, CRC Press has acquired Chapman & Hall and its chemistry publications.

Derwent and ISI

On October 1, 1998, Thomson Business Information formed Thomson Science and Technology (TST) from two of its units: Derwent Information (London), and the Institute for Scientific Information (ISI) (Philadelphia). Derwent is best known for its World Patents and World Drugs indices, while ISI is recognized for its bibliographic products such as Current Contents and Science Citation Index. Both companies offer reaction databases and other information. Derwent's Journal of Synthetic Methods comprises over 60 thousand reactions, while ISI's Current Chemical Reactions (CCR) and Reaction Citations Index (RCI) number over 300 thousand reactions. The two ISI reaction databases have been converted to ChemFinder format.

Company	Main Product(s)	No. of Entries	CD or Web	Specialty
CambridgeSoft www.camsoft.com	ChemInfo: ChemACX, ChemRXN, ChemINDEX, ChemMSDX	>400 Thousand	Both	Available Chemicals, Reactions, MSDS, Reference Chemicals
ACD Labs www.acdlabs.com/	Spectral Databases	>250 Thousand	CD	Organic Chemicals
Beilstein Information www.beilstein.com/	Structures, Reactions, Properties	>7 Million	Both	Organic Compounds
Chemical Concepts/Wiley www.wiley-vch.de/	Antibase, SpecInfo	>500 Thousand	Both	Natural Antibiotics, Spectra
ChemSW www.chemsw.com/	Physical Property database, several specific chemical databases	>20 Thousand	CD	Antimicrobials, Pesticides, Surfactants, Brain Chemicals
CRC Press www.crcpress.com/	Polymeric Materials Encyclopedia, Properties of Organic Compounds	28 Thousand	CD	Organics, Polymers
Derwent www.derwent.com/	Synthetic Methods, Drug Registry	85 Thousand	Both	Reactions, Drugs
Fujitsu www.fujitsu.co.jp/ hypertext/softinfo	Midas-Reagent	>100 Thousand	CD	Japanese Chemical Supplier Data
InfoChem/Springer www.springer.de/	ChemSelect, ChemReact 41,	>100 Thousand	CD	Reaction Databases
ISI www.isinet.com/	CCR, ChemPrep, Index Chemicus	>1 Million	Both	Reactions, Organics
Manning & Napier www.mnis.net/	Patent Searching	>4 Million	Web	Natural Language, Structure Search
SciVision AP www.scivision.com	AP Spectral Atlas	>10 Thousand	CD	Spectral Databases
U.S. Patent Office www.uspto.gov/	Official Patents	>5 Million	Both	Uses ChemDraw files