DOI: 10.1002/jcc.20142. QMQSAR: Utilization of a semiempirical probe potential in a field‐based QSAR method

QMQSAR: Utilization of a semiempirical probe potential in a field‐based QSAR method

10.1002/jcc.20142

Crossref journal-article

Wiley

Journal of Computational Chemistry (311)

Abstract

AbstractA semiempirical quantum mechanical approach is described for the creation of molecular field‐based QSAR models from a set of aligned ligand structures. Each ligand is characterized by a set of probe interaction energy (PIE) values computed at various grid points located near the surface of the ligand. Single‐point PM3 calculations afford these PIE values, which represents a pool of independent variables from which multilinear regression models of activity are built. The best n‐variable fit is determined by constructing an initial regression using standard forward stepwise selection, followed by refinement using a simulated annealing technique. The resulting fit provides an easily interpreted 3D physical model of ligand binding affinity. Validation against three literature datasets demonstrates the ability of the semiempirical potential to model critical binding interactions in diverse systems. © 2004 Wiley Periodicals, Inc. J Comput Chem 26: 23–34, 2005

Bibliography

Dixon, S., Merz, K. M., Lauri, G., & Ianni, J. C. (2004). QMQSAR: Utilization of a semiempirical probe potential in a fieldâbased QSAR method. Journal of Computational Chemistry, 26(1), 23â34. Portico.

Authors 4

Steve Dixon (first)
Kenneth M. Merz (additional)
Giorgio Lauri (additional)
James C. Ianni (additional)

References 29 Referenced 29

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{'key': 'e_1_2_6_5_2', 'series-title': '3D QSAR in Drug Design', 'volume-title': 'Ligand–Protein Complexes and Molecular Structure', 'author': 'Kubinyi H.', 'year': '1998'} / Ligand–Protein Complexes and Molecular Structure / 3D QSAR in Drug Design by Kubinyi H. (1998)
{'key': 'e_1_2_6_6_2', 'volume-title': '3D QSAR in Drug Design', 'author': 'Kubinyi H.', 'year': '1993'} / 3D QSAR in Drug Design by Kubinyi H. (1993)
10.1002/qsar.19920110202 / Quantum Struct Act Relat by Kim K. H. (1992)
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Dates

Type	When
Created	20 years, 9 months ago (Nov. 6, 2004, 8:52 p.m.)
Deposited	1 year, 10 months ago (Oct. 16, 2023, 4:23 p.m.)
Indexed	11 months, 1 week ago (Sept. 20, 2024, 11:40 a.m.)
Issued	20 years, 9 months ago (Nov. 3, 2004)
Published	20 years, 9 months ago (Nov. 3, 2004)
Published Online	20 years, 9 months ago (Nov. 3, 2004)
Published Print	20 years, 7 months ago (Jan. 15, 2005)

Funders 0

None

BibTeX

@article{Dixon_2004, title={QMQSAR: Utilization of a semiempirical probe potential in a field‐based QSAR method}, volume={26}, ISSN={1096-987X}, url={http://dx.doi.org/10.1002/jcc.20142}, DOI={10.1002/jcc.20142}, number={1}, journal={Journal of Computational Chemistry}, publisher={Wiley}, author={Dixon, Steve and Merz, Kenneth M. and Lauri, Giorgio and Ianni, James C.}, year={2004}, month=nov, pages={23–34} }

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