ACS National Meeting & Exposition 2006
Atlanta, GA, USA
March 26-30, 2006
Booth #: 1220 - View a map to see the location of our booth
ACD/Labs' Talk Schedule
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| Title: | Novel Approach to Lead Optimization Based on Physicochemical Properties |
| Authors: | Karim Kassam, Eduard Kolovanov, and Daria Jouravleva |
| Date: | Wednesday, March 29, 2006 @ 10:00-10:20 AM |
| Division: | Division of Medicinal Chemistry |
| Session: | General Oral Session |
| Location: | Georgia World Congress Center - Georgia Ballroom 3 |
| Paper #: | 214 |
| Abstract: | Biological activity of a drug is contingent on its ability to cross one or more barriers in order to get into the intended sites of action. The ability to deliver the drug to the target site is greatly influenced by the compound's physiochemical properties (logP, pKa, aqueous solubility, etc.). By combining physicochemical property predictors and a critically evaluated database of biologically-acceptable substituents (with Hammett parameters), a medicinal chemist can quickly account for all possible physicochemical effects of the proposed structural modification and, as a result, reduce the number of analogues that need to be synthesized to achieve optimal exposure at the site of action. Examples of lead optimization for improving aqueous solubility and BBB penetration will be outlined in the presentation. |
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| Title: | N-Dimensional MAP chromatography: Virtual resolution in LC/UV/MS |
| Authors: | Mike McBrien, Alexey Galin, Andrey Vazhentsev, Eduard Kolovanov, and Vitaly Lashin |
| Date: | Thursday, March 30, 2006 @ 9:10-9:30 AM |
| Division: | Division of Analytical Chemistry |
| Session: | Analytical Approaches |
| Location: | Georgia World Congress Center - B215 |
| Paper #: | 386 |
| Abstract: | Two-dimensional chromatography has been applied to complex separations for more than 20 years, the primary benefit being the ability to utilize multiple selectivities independently, resulting in considerably increased resolving power. Recently, chemometric techniques for chromatographic peak matching, like Mutual Automated Peak matching (MAP), have created the opportunity to exploit complementary retention mechanisms using conventional instrumentation. MAP uses LC/UV/MS data for tracking chromatographic peaks in the same sample across different chromatograms. Under orthogonal conditions, two or more components that co-elute in one system have an excellent chance of being resolved from each other in the second system. The components can show zero resolution in any of the individual runs and still be "virtually resolved"; provided that in one experiment coelution with the exact same component does not occur. The resolving power of this approach, called n-Dimensional MAP Chromatography, is theoretically limited only by the number of sets of orthogonal conditions. Examples of 8 and 32 dimensional separations will be discussed. |
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