CINF 41 |
| Medicinal chemistry programs frequently produce molecules that are potent but relatively insoluble in water. Such compounds present a range of problems, but most importantly they are unlikely to be suitable candidates for oral (or intravenous) administration. A common solution to these problems is the addition of a polar solubilising group to the molecule. We present here the results of a systematic analysis of solubilising groups present in marketed oral drugs. Proprietary software tools have been written and used to automatically extract these groups from a database of oral drugs, as well as a larger database of advanced drug candidates. A design tool has also been created that allows chemists to create virtual libraries of solubilised molecules, starting from a template that they sketch. Appropriate solubilising groups are virtually attached to the template, and the library thus created can then be further profiled for example by docking. |
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Sci-Mix
8:00 PM-10:00 PM, Monday, August 20, 2007 BCEC -- Exhibit Hall - B2, Sci-Mix
Division of Chemical Information |