| dc.contributor.author |
Atlamazoglou, V |
en |
| dc.contributor.author |
Thireou, T |
en |
| dc.contributor.author |
Eliopoulos, E |
en |
| dc.date.accessioned |
2014-06-06T06:47:58Z |
|
| dc.date.available |
2014-06-06T06:47:58Z |
|
| dc.date.issued |
2007 |
en |
| dc.identifier.issn |
0920654X |
en |
| dc.identifier.uri |
http://dx.doi.org/10.1007/s10822-007-9110-6 |
en |
| dc.identifier.uri |
http://62.217.125.90/xmlui/handle/123456789/3896 |
|
| dc.subject |
Dopamine antagonists |
en |
| dc.subject |
Molecular informatics |
en |
| dc.subject |
Molecular similarity |
en |
| dc.subject |
Pharmacophore generation |
en |
| dc.subject |
Structural superposition |
en |
| dc.subject.other |
amoxapine |
en |
| dc.subject.other |
benperidol |
en |
| dc.subject.other |
bromperidol |
en |
| dc.subject.other |
chlorpromazine |
en |
| dc.subject.other |
clorotepine |
en |
| dc.subject.other |
clotiapine |
en |
| dc.subject.other |
clozapine |
en |
| dc.subject.other |
dopamine 2 receptor |
en |
| dc.subject.other |
dopamine 2 receptor blocking agent |
en |
| dc.subject.other |
haloperidol |
en |
| dc.subject.other |
loxapine |
en |
| dc.subject.other |
metitepine |
en |
| dc.subject.other |
moperone |
en |
| dc.subject.other |
neuroleptic agent |
en |
| dc.subject.other |
olanzapine |
en |
| dc.subject.other |
penfluridol |
en |
| dc.subject.other |
raclopride |
en |
| dc.subject.other |
risperidone |
en |
| dc.subject.other |
spiperone |
en |
| dc.subject.other |
sulpiride |
en |
| dc.subject.other |
zetidoline |
en |
| dc.subject.other |
article |
en |
| dc.subject.other |
binding affinity |
en |
| dc.subject.other |
controlled study |
en |
| dc.subject.other |
drug conformation |
en |
| dc.subject.other |
drug design |
en |
| dc.subject.other |
drug structure |
en |
| dc.subject.other |
drug targeting |
en |
| dc.subject.other |
molecular model |
en |
| dc.subject.other |
pharmacophore |
en |
| dc.subject.other |
priority journal |
en |
| dc.subject.other |
quantitative structure activity relation |
en |
| dc.subject.other |
structure analysis |
en |
| dc.subject.other |
three dimensional imaging |
en |
| dc.subject.other |
Binding Sites |
en |
| dc.subject.other |
Computational Biology |
en |
| dc.subject.other |
Dopamine Antagonists |
en |
| dc.subject.other |
Drug Design |
en |
| dc.subject.other |
Molecular Conformation |
en |
| dc.subject.other |
Receptors, Dopamine D2 |
en |
| dc.subject.other |
Software |
en |
| dc.title |
Using a pharmacophore representation concept to elucidate molecular similarity of dopamine antagonists |
en |
| heal.type |
journalArticle |
en |
| heal.identifier.primary |
10.1007/s10822-007-9110-6 |
en |
| heal.publicationDate |
2007 |
en |
| heal.abstract |
The pharmacophoric concept plays an important role in ligand-based drug design methods to describe the similarity and diversity of molecules, and could also be exploited as a molecular representation scheme. A three-point pharmacophore method was used as a molecular representation perception. This procedure was implemented for dopamine antagonists of the D2 receptor subtype. The molecular structures of the antagonists included in this analysis were categorized into two structurally distinct classes. Using structural superposition with internal energy minimization, two pharmacophore models were deduced. Based on these two models other D2 antagonists that fulfil them were derived and studied. This procedure aided the identification of the common 3D patterns present in diverse molecules that act at the same biological target and the extraction of a common molecular framework for the two structural classes. The pharmacophoric information was found to be suitable for guiding superposition of structurally diverse molecules, using a more biologically meaningful selection of the targeting points. © Springer Science+Business Media, LLC 2007. |
en |
| heal.journalName |
Journal of Computer-Aided Molecular Design |
en |
| dc.identifier.issue |
5 |
en |
| dc.identifier.volume |
21 |
en |
| dc.identifier.doi |
10.1007/s10822-007-9110-6 |
en |
| dc.identifier.spage |
239 |
en |
| dc.identifier.epage |
249 |
en |