COMP 47 |
| Recently we published the successful application of a set of new descriptors based on similarity values, denoted as SIBAR-descriptors (Similarity Based SAR). These descriptors are based on calculation of similarity (on basis of euclidian distances) for each compound of the data set to each compound of a reference set, using common descriptors. These euclidian distances (= similarity values) are then further used for QSAR-studies. Both the references set as well as the descriptors used for calculating the SIBAR-values are tailored to the specific QSAR-problem. Best results have been obtained when targeting ADMET-problems. In any case it needs the knowledge of the reference set to retrieve the corresponding descriptors. Assuming that only the descriptors for calculating the SIBAR-values, but not the structures of the reference compounds are available, it should be impossible to trace back the chemical structure of the original compounds of the training set. |
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Safe Exchange of Chemical Information: Can Relevant Chemical Information be Exchanged Without Disclosing Chemical Structures?
1:20 PM-5:20 PM, Sunday, 13 March 2005 Convention Center -- Room 4, Oral
Division of Computers in Chemistry |