KnowItAll 6.0 Offers Advances for Med Chem, ADME, Spectroscopy, and Chemistry

Posted on August 12, 2005 By Corinne Jones News

Bio-Rad Laboratories, Inc. (AMEX: BIO; BIOb) announced today the release of KnowItAll^® Informatics System version 6.0, a major upgrade to the industry’s leading software and database solutions for spectroscopy, cheminformatics, ADME/Tox prediction, and lead optimization.

Highlights in this release include:

• The New KnowItAll Enterprise Server offers companies the ability to centralize their analytical, biological, and chemical data resources onto a secure server and to assign read/write ability to access those resources throughout the organization.
  
• A new command line interface feature enables software outside of the KnowItAll environment to interface directly with KnowItAll for transfer of data and execution of KnowItAll functions, thus bypassing the conventional KnowItAll mouse/keyboard user interface. For example, with the command line interface, organizations can integrate KnowItAll’s ADME/Tox batch processing prediction tools into a customer’s internal systems for improved workflow.
  
• A new edition of the KnowItAll system, the KnowItAll MedChem Edition, that is specifically designed for medicinal chemists and offers an integrated informatics environment for optimizing lead compounds and managing analytical chemistry information for medicinal chemists.
  
• The new OptimizeIt™ application that suggests modifications of lead compounds for medicinal chemists by enumerating and analyzing combinatorial libraries based on the parent compound or scaffold within certain user-defined in silico ADME/Tox or physicochemical properties and pharmacological activity constraints. The result is an optimized library with optimized chemical structures having both desirable ADME/Tox and the desired pharmacological profiles.
  
• The addition of new experimental ADME/Tox databases that contain measured ADME/Tox properties for blood-brain barrier permeability, cardiac toxicity, and chemical carcinogens to Bio-Rad’s experimental ADME/Tox databases collection. These databases are of interest to those involved in drug discovery for benchmarking the results of their experiments, validating the accuracy of existing ADME/Tox models, and building new predictive models using these database as part of a training set.
  
• The ADME/Tox Edition of the KnowItAll Informatics System offers a new feature to allow confidence levels to be displayed for in silico ADME/Tox predictions for those predictive models capable of supporting this information.
  
• On the spectral informatics development front, Bio-Rad offers four new high-quality NMR spectral databases from Japan’s prestigious National Institute of Advanced Industrial Science and Technology (AIST) and NMRDBTech in its HaveItAll^® NMR spectral collection. With the addition of these databases, Bio-Rad’s HaveItAll NMR collection now offers access to over 360,000 ¹³C and 30,000 ¹H NMR spectra.

Gregory M. Banik, Ph.D., General Manager of Bio-Rad’s Informatics Division commented, “The new work flow applications that we have introduced offer a great leap forward in productivity for our pharmaceutical and analytical chemistry customers. We are pleased to have been able to introduce these powerful new advances in our software and databases to the market so quickly, which is a testament not only to our agile software development philosophy but also to our exceptional product marketing and development teams.”

Bio-Rad’s KnowItAll Informatics System offers fully integrated software and database solutions for ADME/Tox, Lead Optimization, Spectroscopy, and Cheminformatics with tools for database building, management, search, analysis, prediction, reporting, and databases, all within a single user interface. 

by Corinne Jones