Complementary three-dimensional quantitative structure-activity relationship modeling of binding affinity and functional potency: a study on alpha4ß2 nicotinic ligands
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Complementary three-dimensional quantitative structure-activity relationship modeling of binding affinity and functional potency : a study on alpha4ß2 nicotinic ligands. / Tosco, Paolo; Ahring, Philip K; Dyhring, Tino; Peters, Dan; Harpsøe, Kasper; Liljefors, Tommy; Balle, Thomas.
In: Journal of Medicinal Chemistry, Vol. 52, No. 8, 2009, p. 2311-2316.Research output: Contribution to journal › Journal article › Research › peer-review
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TY - JOUR
T1 - Complementary three-dimensional quantitative structure-activity relationship modeling of binding affinity and functional potency
T2 - a study on alpha4ß2 nicotinic ligands
AU - Tosco, Paolo
AU - Ahring, Philip K
AU - Dyhring, Tino
AU - Peters, Dan
AU - Harpsøe, Kasper
AU - Liljefors, Tommy
AU - Balle, Thomas
N1 - Keywords: Binding Sites; Calcium; Cell Line; Drug Partial Agonism; Humans; Ligands; Models, Molecular; Molecular Conformation; Nicotine; Nicotinic Agonists; Pyridines; Quantitative Structure-Activity Relationship; Receptors, Nicotinic
PY - 2009
Y1 - 2009
N2 - Complementary 3D-QSAR modeling of binding affinity and functional potency is proposed as a tool to pinpoint the molecular features of the ligands, and the corresponding amino acids in the receptor, responsible for high affinity binding vs those driving agonist behavior and receptor activation. This approach proved successful on a series of nicotinic alpha(4)beta(2) ligands, whose partial/full agonist profile could be linked to the size of the scaffold as well as to the nature of the substituents.
AB - Complementary 3D-QSAR modeling of binding affinity and functional potency is proposed as a tool to pinpoint the molecular features of the ligands, and the corresponding amino acids in the receptor, responsible for high affinity binding vs those driving agonist behavior and receptor activation. This approach proved successful on a series of nicotinic alpha(4)beta(2) ligands, whose partial/full agonist profile could be linked to the size of the scaffold as well as to the nature of the substituents.
KW - Former Faculty of Pharmaceutical Sciences
U2 - 10.1021/jm801060h
DO - 10.1021/jm801060h
M3 - Journal article
C2 - 19301898
VL - 52
SP - 2311
EP - 2316
JO - Journal of Medicinal Chemistry
JF - Journal of Medicinal Chemistry
SN - 0022-2623
IS - 8
ER -
ID: 13086822