225th ACS National Meeting

Robert Fee, Managing Editor

Drawn by the chance to hear great jazz, the lure of Bourbon Street, and an opportunity to visit with representatives from more than 280 companies in over 500 booths, chemists and students traveled to New Orleans, LA, on March 23-27 for the American Chemical Society’s annual spring meeting — the 225th national meeting. Eight thousand and five hundred abstracts were submitted, and 14,422 attendees participated in more than 800 sessions. Here are some highlights from the show.

The booth for CAChe Group, FACS National Meeting

 was a popular stop on the trade show floor. Their demo for the TriDEF 3-D Display System integrated with CAChe offers glasses-free stereoscopic 3-D visualization of molecular models in real time. This allows scientists to better understand structure and 3-D spatial relationships of atoms in a complex molecule or reaction path. They also featured BioMedCAChe which includes capabilities for the investigation of molecular properties and reactions of whole proteins.

HyperChem 7 from Hypercube is a molecular modeling environment that unites 3-D visualization and animation with quantum chemical calculations, molecular mechanics, and dynamics. This latest version includes calculations of density functional theory, the ability to calculate NMR shielding and coupling parameters, and a datbase for both input and output was on display.

IBM continued to announce partnerships in life sciences. Nearly 200 life science applications have now been ported to IBM eServer systems — with Chemical Computing Group (CCG), Tripos, and Wavefunction being the most recent additions. CCG’s Molecular Operating Environment has been adapted for use with both IBM eServer pSeries systems running AIX and eServer xSeries running Linux with DB2 database software. Tripos will enable FlexX and UNITY to run on the eServer 1350 Linux cluster. Wavefunction’s Spartan family of molecular modeling software will support eServer pSeries systems, along with IntelliStation and ThinkPad.

Leadscope used the show to highlight LeadScop Enterpise 2.0. The new version enhances security, integration, and the types of searches that can be performed in the chemoinformatics platform. Other software offered by the company includes chemical warehousing, calculation of psychochemical effects in molecules, 3-D molecular modeling, chemical structure exchange file formats, conformation set generation, and organic synthesis design.

The German company, Molecular Networks, promoted multiple software. JELINA (Java Environment for Lead Identification by Non-linear Algorithms) features automatic 3-D structure generation, empirical methods for the calculation of quantitative desciptors, calculation of molecular surfaces and surface properties, and topological and spatial autocorrellation.

MDL Information Systems announced a new customer, Boehringer Ingelheim. Under the agreement, MDL will provide Boehringer Ingelheim a package of MDL Discovery Framework software for managing and deploying chemical information systems — specifically MDL Relational Chemistry Server and MDL ISIS (Integrated Scientific Information System). MDL is a wholly owned subsidiary of Reed Elsevier PLC (publishers of Scientific Computing & Instrumentation).

Origin 7 was showcased by OriginLab. This scientific graphing and analysis software combines presentation-quality graphics, the C language, and essential elements of The Numerical Algorithms Group numerical library. Point-and-click interfaces are provided for data visualization, exploration, and analysis. Ease of use functionality includes in-place text editing, point-and-click editing of any graph element, formatting and style toolbars for editing text and drawing objects, and the ability to graph data in two steps — select data and click on a toolbar button.

Query+ announced an update to QCluster at the show. QCluster 2.0 is a scientific data clustering package that addresses researchers’ needs for handling growing databases with several speed-optimized algorithms. The software includes a dozen clustering algorithms, permitting users to choose the best clustering method to fit their unique data. It contains a full set of comparison metrics for binary fingerprints and numerical vectors, and introduces clustering algorithms, such as CAST, that are better known outside of life sciences but may be helpful to pharmaceutical researchers. The company also promoted the 3-D shape descriptor for molecules software, QShape, and a complete java library for similarity search, QSearch SDK.

Released in January, the Altix 3000 family from SGI was featured at their booth. Upgrades announced at the show including new software compatibility with Amber, BLAST, FASTA (Smith-Waterman), GAMESS US, Gaussian, HMMER, and NAMD. The family of 64-bit servers and superclusters combine the Linux operating system, SGI NUMAflex architecture, and Intel Intanium 2 processors.

The next ACS national meeting will be held September 7-11 in New York City. Additional information is available at the American Chemical Society’s Website, www.chemistry.org.