COMP 61 |
| Anton Filikov, Informatics and Modeling, Informatics and Modeling, ArQule Inc, 19 Presidential Way, Woburn, MA 01801 |
| Following docking of a database of compounds in virtual screening, the next step is to decide what fraction of the database should be selected for experimental testing. This decision can best be made if an enrichment factor for the database can be estimated. Very often a number of known binders are mixed with random compounds, then this database is docked, scored and sorted, and the enrichment factor is calculated by computing the ratio of the density of the binders to their average density throughout the database. However, this approach ignores conformational changes of the receptor. Known binders must recognize the protein, but they do not have to recognize a particular structure of it. An alternative approach is to use only the ligands from the crystal structures for the calculations. We will present an examination of the methods performed on multiple protein structures. The effect of coarseness of the receptor representation will be discussed also. |
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Computational Chemistry in Drug Discovery: Are High Information Content Calculations Better than Low Information Content Calculations?
1:30 PM-4:35 PM, Monday, September 8, 2003 Javits Convention Center -- 1E13, Oral
Division of Computers in Chemistry |