American Chemical Society (ACS)
220th National Meeting & Exposition
of the American Chemical Society
August 21-23, 2000 (Exposition)
MDL Product Demonstrations
Workshop on Lead Optimization
See MDL's comprehensive discovery informatics solutions in action at Fall ACS 2000! Stop by Booth #341 to:
See how to:
- ISIS/Direct Molecules, MDL’s new data cartridge that enables chemists to search and register chemical structures directly within Oracle8i databases
- CrossFire Web, a powerful, easy-to-use, new Web-based application for searching the Beilstein database.
And be sure to attend these important events:
- Search, select, shop and collect reagents with Reagent Selector
- Plan, build, synthesize, archive and analyze combinatorial libraries with Afferent
- Interlink to and from multiple document sources with LitLink /Pro Server
- Evaluate toxicological data more effectively early in the discovery process with Toxicity
- Link chemical structures simultaneously to toxicity and metabolism data with Toxicity and Metabolite
- Search the world’s largest chemical facts database. CrossFire Beilstein is the essential first step in the chemical discovery process. The database offers access to over two centuries of data describing preparations of known organic compounds.
- Capture, analyze, report, and manage biological data with flexible and extensible Assay Explorer
- Conduct quick searches accessing both CrossFire Beilstein and CrossFire Gmelin with the new CrossFire 2000 system
Virtual High-Throughput Screening: An Integrated Approach to "In Silico" Screening Tuesday, August 22, 9:00 a.m., Joseph L. Durant Jr., Douglas R. Henry, Maurizio Bronzetti, and David A. Evans, MDL Information Systems, Inc.
As the cost of pharmaceutical R&D; continues to increase so does the requirement to find ways to screen compounds earlier and more reliably - the so-called fail early paradigm. One of the strengths of computational chemistry is the ability to take huge numbers of compounds - a virtual screening library - and perform rigorous 'in silico' screening tasks. One of the main difficulties in this process is the ability to collect, manage and analyze data from a variety of different sources. We present an integrated informatics framework that enables a variety of independent tools to be used to design, screen and re-design virtual libraries. With a small targeted library example we show the necessary components of these cycles including molecular fingerprinting, descriptor calculation, data visualization, ADME and toxicology prediction and searching.
Applying Combinatorial Chemistry to Lead Optimization, Wednesday, August 23, 9:00 a.m. - Noon, Grand Hyatt, Burnham Room
Argonaut Technologies and MDL Information Systems, Inc.
As the use of combinatorial chemistry expands beyond the creation of large, diverse screening libraries to include smaller, more focused libraries for lead optimization, flexible tools for library planning, reagent selection, robust synthesis and accelerated purification are critical. Highly-targeted library design can often require the use of more difficult or sensitive chemistry, as well as a wider range of reagents as building blocks. The first half of this workshop will focus on the latest library planning software. The second half of the workshop will show how parallel synthesis techniques combined with new generation synthesis instrumentation can be effectively applied to lead optimization.
We also have a limited number of appointments available in the MDL suite. Contact your sales representative to schedule a private demonstration.
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