Access the full text.
Sign up today, get DeepDyve free for 14 days.
S. Nielsen, E. Nielsen, Gunnar Olsen, T. Liljefors, D. Peters (2000)
Novel potent ligands for the central nicotinic acetylcholine receptor: synthesis, receptor binding, and 3D-QSAR analysis.Journal of medicinal chemistry, 43 11
L. Wilkins, Aaron Haubner, Joshua Ayers, P. Crooks, L. Dwoskin (2002)
N-n-alkylpyridinium analogs, a novel class of nicotinic receptor antagonists: selective inhibition of nicotine-evoked [3H] dopamine overflow from superfused rat striatal slices.Journal of Pharmacology and Experimental Therapeutics, 301
E. Bayram, P. Santago, Rebecca Harris, Yunde Xiao, A. Clauset, J. Schmitt (2004)
Genetic algorithms and self-organizing maps: a powerful combination for modeling complex QSAR and QSPR problemsJournal of Computer-Aided Molecular Design, 18
Tønder Je, Olesen Ph (2001)
Agonists at the a4b2 Nicotinic Acetylcholine Receptors Relationships and Molecular ModellingCurrent Medicinal Chemistry, 8
J. Lindstrom (1997)
Nicotinic acetylcholine receptors in health and diseaseMolecular Neurobiology, 15
P. Crooks, A. Ravard, L. Wilkins, L. Teng, S. Buxton, L. Dwoskin (1995)
Inhibition of nicotine‐evoked [3H] dopamine release by pyridino N‐substituted nicotine analogues: A new class of nicotinic antagonistDrug Development Research, 36
J. Dani, M. Biasi, Y. Liang, J. Peterson, L. Zhang, T. Zhang, F. Zhou (2004)
Potential applications of nicotinic ligands in the laboratory and clinic.Bioorganic & medicinal chemistry letters, 14 8
L. Dwoskin, Peter Crooks (2001)
Competitive neuronal nicotinic receptor antagonists: a new direction for drug discovery.The Journal of pharmacology and experimental therapeutics, 298 2
J. Tønder, P. Olesen, J. Hansen, M. Begtrup, I. Pettersson (2001)
An improved nicotinic pharmacophore and a stereoselective CoMFA-model for nicotinic agonists acting at the central nicotinic acetylcholine receptors labelled by [3H]-N-methylcarbamylcholineJournal of Computer-Aided Molecular Design, 15
Joshua Ayers, L. Dwoskin, A. Deaciuc, V. Grinevich, Jun Zhu, P. Crooks (2002)
bis-azaaromatic quaternary ammonium analogues: Ligands for α4β2* and α7* subtypes of neuronal nicotinic receptorsBioorganic & Medicinal Chemistry Letters, 12
Hongbin Yuan, A. Parrill (2002)
QSAR studies of HIV-1 integrase inhibition.Bioorganic & medicinal chemistry, 10 12
S. So, S. Helden, V. Geerestein, M. Karplus (2000)
Quantitative Structure-Activity Relationship Studies of Progesterone Receptor Binding SteroidsJournal of chemical information and computer sciences, 40 3
V. Gokhale, V. Kulkarni (2000)
Understanding the antifungal activity of terbinafine analogues using quantitative structure-activity relationship (QSAR) models.Bioorganic & medicinal chemistry, 8 10
L. Wilkins, V. Grinevich, Joshua Ayers, P. Crooks, L. Dwoskin (2003)
N-n-Alkylnicotinium Analogs, a Novel Class of Nicotinic Receptor Antagonists: Interaction with α4β2* and α7* Neuronal Nicotinic ReceptorsJournal of Pharmacology and Experimental Therapeutics, 304
Katjua Brejc, W. Dijk, R. Klaassen, M. Schuurmans, J. Oost, A. Smit, T. Sixma (2001)
Crystal structure of an ACh-binding protein reveals the ligand-binding domain of nicotinic receptorsNature, 411
Jeffrey Schmitt (2000)
Exploring the nature of molecular recognition in nicotinic acetylcholine receptors.Current medicinal chemistry, 7 8
M. Korff, M. Steger (2004)
GPCR-Tailored Pharmacophore Pattern Recognition of Small Molecular LigandsJournal of chemical information and computer sciences, 44 3
Lloyd Gk, M. Williams (2000)
Neuronal nicotinic acetylcholine receptors as novel drug targets.The Journal of pharmacology and experimental therapeutics, 292 2
M. Dukat, W. Fiedler, D. Dumas, I. Damaj, B. Martin, J. Rosecrans, J. James, R. Glennon (1996)
Pyrrolidine-modified and 6-substituted analogs of nicotine: A structure—affinity investigationEuropean Journal of Medicinal Chemistry, 31
Joshua Ayers, L. Dwoskin, A. Deaciuc, V. Grinevich, Jun Zhu, P. Crooks (2002)
bis-Azaaromatic quaternary ammonium analogues: ligands for alpha4beta2* and alpha7* subtypes of neuronal nicotinic receptors.Bioorganic & medicinal chemistry letters, 12 21
R. Barlow, O. Johnson (1989)
Relations between structure and nicotine‐like activity: X‐ray crystal structure analysis of (−)−cytisine and (−)−lobeline hydrochloride and a comparison with (−)−nicotine and other nicotine‐like compoundsBritish Journal of Pharmacology, 98
R. Glennon, M. Dukat, Liang Liao (2004)
Musings on α4β2 Nicotinic Acetylcholine (nACh) Receptor Pharmacophore ModelsCurrent Topics in Medicinal Chemistry, 4
O. Nicolotti, M. Pellegrini-Calace, A. Carrieri, C. Altomare, N. Centeno, F. Sanz, A. Carotti (2001)
Erratum to 'Neuronal nicotinic receptor agonists: a multi-approach development of the pharmacophore' [J. Comput. Aid. Mol. Des., Vol. 15 (2001) 859]J. Comput. Aided Mol. Des., 15
Gary Yen (2010)
Self-Organizing Maps
Hogg Rc, D. Bertrand (2004)
Nicotinic acetylcholine receptors as drug targets.Current drug targets. CNS and neurological disorders, 3 2
R. Barlow, L. Mcleod (1969)
Some studies on cytisine and its methylated derivativesBritish Journal of Pharmacology, 35
R. Sheridan, R. Nilakantan, Dixon Js, R. Venkataraghavan (1986)
The ensemble approach to distance geometry: application to the nicotinic pharmacophore.Journal of medicinal chemistry, 29 6
R. Xu, L. Dwoskin, V. Grinevich, G. Deaciuc, P. Crooks (2001)
Neuronal nicotinic acetylcholine receptor binding affinities of boron-containing nicotine analogues.Bioorganic & medicinal chemistry letters, 11 9
D. Rogers, A. Hopfinger (1994)
Application of Genetic Function Approximation to Quantitative Structure-Activity Relationships and Quantitative Structure-Property RelationshipsJ. Chem. Inf. Comput. Sci., 34
L. Dwoskin, R. Xu, Joshua Ayers, P. Crooks (2000)
Recent developments in neuronal nicotinic acetylcholine receptor antagonistsExpert Opinion on Therapeutic Patents, 10
G. Schneider, M. Nettekoven (2003)
Ligand-based combinatorial design of selective purinergic receptor (A2A) antagonists using self-organizing maps.Journal of combinatorial chemistry, 5 3
O. Nicolotti, M. Pellegrini-Calace, A. Carrieri, C. Altomare, N. Centeno, F. Sanz, A. Carotti (2001)
Neuronal nicotinic receptor agonists: a multi-approach development of the pharmacophoreJournal of Computer-Aided Molecular Design, 15
The neuronal nicotinic acetylcholine receptor (nAChR) has been a target for drug development studies for over a decade. A series ofmono- andbis-quaternary ammonium salts, known to be antagonists at nAChRs, were separated into 3 structural classes and evaluated using both self-organizing map (SOM) and genetic functional approximation (GFA) algorithm models. Descriptors from these compounds were used to create several nonlinear quantitative structure-activity relationships (QSARs). The SOM methodology was effective in appropriately grouping these compounds with diverse structures and activities. The GFA models were also able to predict the activities of these molecules. Charge distribution and the hydrophobic free energies were found to be important indicators of bioactivity for this particular class of molecules. These QSAR approaches may be a useful to screen and selectin silico new drug candidates from larger compound libraries to be further evaluated in in vitro biological assays.
"The AAPS Journal" – Springer Journals
Published: Sep 1, 2005
Read and print from thousands of top scholarly journals.
Already have an account? Log in
Bookmark this article. You can see your Bookmarks on your DeepDyve Library.
To save an article, log in first, or sign up for a DeepDyve account if you don’t already have one.
Copy and paste the desired citation format or use the link below to download a file formatted for EndNote
Access the full text.
Sign up today, get DeepDyve free for 14 days.
All DeepDyve websites use cookies to improve your online experience. They were placed on your computer when you launched this website. You can change your cookie settings through your browser.