Complementary three-dimensional quantitative structure-activity relationship modeling of binding affinity and functional potency: a study on alpha4ß2 nicotinic ligands

Research output: Contribution to journal › Journal article › Research › peer-review

Standard

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

Harvard

Tosco, P, Ahring, PK, Dyhring, T, Peters, D, Harpsøe, K, Liljefors, T & Balle, T 2009, 'Complementary three-dimensional quantitative structure-activity relationship modeling of binding affinity and functional potency: a study on alpha4ß2 nicotinic ligands', Journal of Medicinal Chemistry, vol. 52, no. 8, pp. 2311-2316. https://doi.org/10.1021/jm801060h

APA

Tosco, P., Ahring, P. K., Dyhring, T., Peters, D., Harpsøe, K., Liljefors, T., & Balle, T. (2009). Complementary three-dimensional quantitative structure-activity relationship modeling of binding affinity and functional potency: a study on alpha4ß2 nicotinic ligands. Journal of Medicinal Chemistry, 52(8), 2311-2316. https://doi.org/10.1021/jm801060h

Vancouver

Tosco P, Ahring PK, Dyhring T, Peters D, Harpsøe K, Liljefors T et al. Complementary three-dimensional quantitative structure-activity relationship modeling of binding affinity and functional potency: a study on alpha4ß2 nicotinic ligands. Journal of Medicinal Chemistry. 2009;52(8):2311-2316. https://doi.org/10.1021/jm801060h

Author

Tosco, Paolo ; Ahring, Philip K ; Dyhring, Tino ; Peters, Dan ; Harpsøe, Kasper ; Liljefors, Tommy ; Balle, Thomas. / Complementary three-dimensional quantitative structure-activity relationship modeling of binding affinity and functional potency : a study on alpha4ß2 nicotinic ligands. In: Journal of Medicinal Chemistry. 2009 ; Vol. 52, No. 8. pp. 2311-2316.

Bibtex

@article{f5b0a7706d2b11de8bc9000ea68e967b,
title = "Complementary three-dimensional quantitative structure-activity relationship modeling of binding affinity and functional potency: a study on alpha4{\ss}2 nicotinic ligands",
abstract = "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.",
keywords = "Former Faculty of Pharmaceutical Sciences",
author = "Paolo Tosco and Ahring, {Philip K} and Tino Dyhring and Dan Peters and Kasper Harps{\o}e and Tommy Liljefors and Thomas Balle",
note = "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",
year = "2009",
doi = "10.1021/jm801060h",
language = "English",
volume = "52",
pages = "2311--2316",
journal = "Journal of Medicinal Chemistry",
issn = "0022-2623",
publisher = "American Chemical Society",
number = "8",

}

RIS

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