Wiley has announced the launch of two comprehensive databases for researchers in organic chemistry, biochemistry, biotechnology, pharmaceuticals, and forensic toxicologists, drug and doping control
Progress in natural products chemistry today means progress in synthetic chemistry tomorrow: natural products increasingly form the basis for new medical applications.
There is no doubt that the isolation and structure identification of natural products is still one of the most important areas in chemistry.
Ever since antibiotics were discovered in the 1930s, researchers have been continually discovering unique and potentially useful products among microorganisms and have been trying to determine their chemical structures.
Modern techniques, including various types of spectroscopy, have made this process of isolation and structure determination easier, resulting in an explosion in the number of known compounds.
Today's researchers need ready access to the best information available on these compounds so as to work as efficiently as possible.
Timely results are critical.
And without a database such as AntiBase, a natural products chemist risks duplicating someone else's work and wasting precious time.
AntiBase covers over 34,400 compounds, mainly from microorganisms and higher fungi, including yeasts, ascomycetes, basidiomycetes and lichens, but also algae and cyanobacteria.
The data in AntiBase 2008 has been collected from the primary and secondary literature and then carefully checked and validated.
AntiBase 2008 includes descriptive data (molecular formula and mass, elemental composition, CAS registry number); physico-chemical data (melting point, optical rotation); spectroscopic data (UV, 13C-NMR, IR and mass spectra); biological data (pharmacological activity, toxicity); information on origin and isolation; and a summary of literature sources.
One of the most remarkable features of the database is its ability to identify peptides.
Since amino acid fragments can also be used for a sub-structure search, the result of an amino acid determination after hydrolysis of a peptide and determination of the N-terminal acid usually is sufficient to unambiguously evaluate most of the more than 1500 peptides in the database.
For those compounds where no measured spectra are available, the 2008 edition of AntiBase utilises predicted 13C-NMR spectra produced by SpecInfo, the spectrum prediction program.
This new update also includes calculated high-resolution molecular masses.
Other features of AntiBase 2008 are structure and substructure search capabilities, ISIS/Draw and Chemdraw to draw structure or substructure queries, physical and biological data search, and a feature search that enables the chemist to identify a given compound if it has already been isolated and stored in the database.
Edited by Hartmut Laatsch of the University of Gottingen, Germany, AntiBase 2008 updates the previous editions of the database, and will be updated on an annual basis.
AntiBase 2008 is available in the following formats: ISIS/Base, ChemFinder and SciDex.
Compounds classified as 'designer drugs' have been synthesised since the early 1980s.
This is not a precise scientific term and should only be applied to those drugs that are synthesised from common chemicals and skillfully marketed under attractive, often exotic names.
The last decade has seen a proliferation of such substances, such that keeping abreast of this huge number of new drugs is a difficult task for forensic chemists and toxicologists.
Designer Drugs 2008 covers the entire range of designer drugs up to December 2007.
Carefully compiled by the mass spectral experts at the Regional Departments of Criminal Investigation in Kiel and Wiesbaden, Germany, this database includes 8300 chemical compounds and 9658 mass spectra - 37% larger than the 2007 edition.
In addition, the collection contains pharmaceutical drugs and metabolites - making it the standard in forensic and medical jurisprudence.
New, highly potential hallucinogens derivatives are covered.
Remarkable is a strong increase of new synthetic drugs in 2007 which never appeared on the market before: central stimulants with opiate like effects, and numerous psychoactive tryptamine derivatives are examples.
Finally, due to the recent interest in homeland security, chemical warfare agents have also been added.
The high quality of the mass spectra is documented by an average peak number per spectrum of 156 and an average quality index of 930.
The data is taken from both legal and underground literature, providing the most comprehensive picture of these compounds worldwide.
Edited by Peter Rosner, Designer Drugs 2008 updates previous editions of the database, and will be updated annually.
Designer Drugs 2008 is available in all major library formats: Agilent Chemstation; Nist MSsearch; Finnigan GCQ, SSQ, TSQ, Icis, Incos, Iontrap, ITS40, Magnum; Incos; PE Turbomass; Shimadzu QP-5000; Thermo Galactic SpectralID; Varian Saturn;VG Labbase, Masslab; Waters Masslynx; Xcalibur.
