CINF 68 |
| Ligand based similarity searching is a key process in many drug discovery pipelines. The goal is often to find structurally diverse ligands which have similar binding properties and thus find new lead scaffolds for further optimization. The eHiTS Filter tool uses different interaction surface point types to capture the chemical properties on the surface of ligands and thus describe the ligand. A neural network is then trained on known actives and used to search for similar ligands in a screening database. The training process will be described, along with results from several test sets. The measure of the "Goodness" of the hit lists obtained will be measured by the GH Score. |
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Advances in 3-D Pharmacaphores and 3-D Searching
2:00 PM-5:30 PM, Tuesday, March 27, 2007 Hyatt Regency McCormick -- 12 B, Oral
Sci-Mix
Division of Chemical Information |