CoMFA-based prediction of agonist affinities at recombinant D1 vs D2 dopamine receptors

RE Wilcox, T Tseng, MYK Brusniak… - Journal of medicinal …, 1998 - ACS Publications
We have previously shown that using agonist affinity at recombinant receptors selectively
expressed in clonal cells as the dependent variable in three-dimensional quantitative …

CoMFA-based prediction of agonist affinities at recombinant wild type versus serine to alanine point mutated D2 dopamine receptors

RE Wilcox, WH Huang, MYK Brusniak… - Journal of medicinal …, 2000 - ACS Publications
Agonist affinity changes dramatically as a result of serine to alanine mutations (S193A,
S194A, and S197A) within the fifth transmembrane region of D2 dopamine receptors and …

Comparative molecular field analysis-based prediction of drug affinities at recombinant D1A dopamine receptors

MYK Brusniak, RS Pearlman, KA Neve… - Journal of medicinal …, 1996 - ACS Publications
Determination of quantitative structure− activity relationships (QSAR) for affinity at particular
dopamine (DA) receptors has become an even greater priority with the cloning of five DA …

Subtype selectivity of dopamine receptor ligands: insights from structure and ligand-based methods

Q Wang, RH Mach, RR Luedtke… - Journal of chemical …, 2010 - ACS Publications
Subtype selective dopamine receptor ligands have long been sought after as therapeutic
and/or imaging agents for the treatment and monitoring of neurologic disorders. We report …

Investigation of D2 Receptor–Agonist Interactions Using a Combination of Pharmacophore and Receptor Homology Modeling

M Malo, L Brive, K Luthman, P Svensson - ChemMedChem, 2012 - Wiley Online Library
A combined modeling approach was used to identify structural factors that underlie the
structure–activity relationships (SARs) of full dopamine D2 receptor agonists and structurally …

Conformational Analysis of D1 Dopamine Receptor Agonists:  Pharmacophore Assessment and Receptor Mapping

DM Mottola, S Laiter, VJ Watts, A Tropsha… - Journal of medicinal …, 1996 - ACS Publications
Computer-aided conformational analysis was used to characterize the agonist
pharmacophore for D1 dopamine receptor recognition and activation. Dihydrexidine (DHX) …

Selective Pharmacophore Models of Dopamine D1 and D2 Full Agonists Based on Extended Pharmacophore Features

M Malo, L Brive, K Luthman… - ChemMedChem …, 2010 - Wiley Online Library
This study is focused on the identification of structural features that determine the selectivity
of dopamine receptor agonists toward D1 and D2 receptors. Selective pharmacophore …

Investigation of D1 Receptor–Agonist Interactions and D1/D2 Agonist Selectivity Using a Combination of Pharmacophore and Receptor Homology Modeling

M Malo, L Brive, K Luthman, P Svensson - ChemMedChem, 2012 - Wiley Online Library
The aim of this study was to use a combined structure and pharmacophore modeling
approach to extract information regarding dopamine D1 receptor agonism and D1/D2 …

Predicting subtype selectivity of dopamine receptor ligands with three‐dimensional biologically relevant spectrum

ZK Kuang, SY Feng, B Hu, D Wang… - Chemical Biology & …, 2016 - Wiley Online Library
We applied a novel molecular descriptor, three‐dimensional biologically relevant spectrum
(BRS‐3D), in subtype selectivity prediction of dopamine receptor (DR) ligands. BRS‐3D is a …

Synthesis, 3D‐QSAR, and Structural Modeling of Benzolactam Derivatives with Binding Affinity for the D2 and D3 Receptors

L López, J Selent, R Ortega, CF Masaguer… - …, 2010 - Wiley Online Library
A series of 37 benzolactam derivatives were synthesized, and their respective affinities for
the dopamine D2 and D3 receptors evaluated. The relationships between structures and …