Name
Abstract | ||
|---|---|---|
Aligning and overlaying two or more bio-active molecules is one of the key tasks in computational drug discovery and bio-activity
prediction. Especially chemical-functional molecule characteristics from the view point of a macromolecular target represented
as a 3D pharmacophore are the most interesting similarity measure when describing and analyzing macromolecule-ligand interaction.
In this study, a novel approach for aligning rigid three-dimensional molecules according to their chemical-functional pharmacophoric
features is presented and compared to the overlay of experimentally determined poses in a comparable macromolecule coordinate
frame. The presented approach identifies optimal chemical feature pairs using distance and density characteristics obtained
by correlating pharmacophoric geometries and thus proves to be faster than existing combinatorial alignment methods and creates
more reasonable alignments than pure atom-based methods. Examples will be provided to demonstrate the feasibility, speed and
intuitiveness of this method. |
Year | DOI | Venue |
|---|---|---|
2006 | 10.1007/s10822-006-9078-7 | Journal of computer-aided molecular design |
Keywords | Field | DocType |
Molecular alignment,Molecular superimposition,Pharmacophore,LigandScout | Pharmacophore,Drug discovery,Similarity measure,Molecule,Macromolecule,Computer Aided Design,Chemistry,LigandScout,Bioinformatics,Overlay | Journal |
Volume | Issue | ISSN |
20 | 12 | 0920-654X |
Citations | PageRank | References |
17 | 1.25 | 12 |
Authors | ||
3 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Gerhard Wolber | 1 | 271 | 46.07 |
| Alois A. Dornhofer | 2 | 17 | 1.25 |
| Thierry Langer | 3 | 257 | 51.63 |