Schwab CH. “Conformations and 3D pharmacophore searching.” Drug Discovery Today: Technologies. 2010;7(4):e245-e253.
| Title | Conformations and 3D pharmacophore searching |
| Publication Type | Journal Article |
| Year of Publication | 2010 |
| Authors | Schwab CH |
| Journal | Drug Discovery Today: Technologies |
| Volume | 7 |
| Start Page | e245 |
| Issue | 4 |
| Pagination | e245 – e253 |
| Date Published | 12/2010 |
| Type of Article | Review article |
| ISSN | 17406749 |
| Keywords | 3D structure generation, biologically-relevant conformations, conformational analysis, Conformations, ligand-bound conformation |
| Abstract | Several methods have been developed and published over the past years to generate sets of diverse and pharmacologically relevant conformations which can be used within 3D pharmacophore search protocols to increase the number of meaningful hits of such experiments. This review gives some insights into the general challenges and problems in the area of 3D structure and conformation generation and focuses on some available and recent software technologies and approaches applicable for this task. The methods, algorithms and philosophies behind the approaches are briefly described and discussed and some examples on the performance and results obtained with the different tools are given. |
| URL | http://dx.doi.org/10.1016/j.ddtec.2010.10.003 |
| DOI | 10.1016/j.ddtec.2010.10.003 |
| Short Title | Drug Discovery Today: Technologies |