A distance geometry heuristic for expanding the range of geometries sampled during conformational search
A recent study of crystal structures of protein-ligand complexes has shown that bioactive conformations tend to be more extended than random ones (Diller and Merz, J. Comput. Aid. Mol. Des. 2002, 16, 105-112). Existing conformational sampling techniques produce molecular conformations with a distrib...
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 27(2006), 16 vom: 13. Dez., Seite 1962-9 |
|---|---|
| 1. Verfasser: | |
| Weitere Verfasser: | , |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2006
|
| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Ligands Proteins |
| Zusammenfassung: | A recent study of crystal structures of protein-ligand complexes has shown that bioactive conformations tend to be more extended than random ones (Diller and Merz, J. Comput. Aid. Mol. Des. 2002, 16, 105-112). Existing conformational sampling techniques produce molecular conformations with a distribution of geometric sizes that may not cover that of the bioactive conformations. Here, we describe a simple heuristic for biasing the conformational search toward more extended or compact conformations, while maintaining excellent sampling. The method uses a boosting strategy to generate a series of conformations, each of which is at least as extended (or compact) as the previous one. We demonstrate that this method significantly expands the range of geometric sizes generated during the search and thus increases the efficiency of sampling bioactive conformations |
|---|---|
| Beschreibung: | Date Completed 11.04.2007 Date Revised 25.10.2006 published: Print Citation Status MEDLINE |
| ISSN: | 1096-987X |