COMP 23 |
| Chemical fragment spaces consist of a set of fragments and a set of rules which specifies how the fragments can be connected. These spaces can be the underlying search space for typical tasks in pharmaceutical research. Here, we present tools to deal with such spaces. FragView allows the user to visualize fragments as 2D structure diagrams in a spreadsheet. To overcome the problem of visualizing large fragment spaces the tool allows to reduce the set of shown fragments to those with desirable features. Much attention was paid to visualization issues. For example, it is possible to orientate the fragments according to their link such that a better overview of fragments with compatible link types is given. Beside visualization and orientation of fragments, FragView can also be used to build-up larger fragments and whole molecules according to the rules of the fragment space. For a full automated enumeration of molecules of a fragment space we developed the tool FragEnum. Since in the majority of cases a complete enumeration is not possible and not desirable the user can specify ranges of physicochemical properties which the enumerated molecules must fulfill. In contrast to existing construct and filter methods, FragEnum considers most properties during the build-up process directly constructing the desired compounds. |
|
General Oral: Drug Discovery
8:30 AM-12:00 PM, Sunday, 10 September 2006 Moscone Center -- Room 236, Oral
Division of Computers in Chemistry |