Three-dimensional quantitative structure

E Novellino and Y C Martin 1997 Approaches to Three-dimensional Quantitative Structure-vity Relationships. In Lipkowitz K B and D B Boyd (Editors) Reviews in Computational Chemistry ime 11. New York, VCH Publishers, pp, 183-240,... 

Pastor M, G Cruciani and S dementi 1997. Smart Region Definition A New Way to Improve tl Predictive Ability and Interpretability of Three-Dimensional Quantitative Structure-Activi Relationships. Journal of Medicinal Chemistry 40 1455-1464. 

Ekins S, De Groot MJ, Jones JP. Pharmacophore and three-dimensional quantitative structure activity relationship methods for modeling cytochrome P450 active sites. Drug Metab Dispos 2001 29 936-44. 

Ekins S, Bravi G, Ring BJ, Gillespie TA, Gillespie JS, VandenBranden M, et al. Three dimensional-quantitative structure activity relationship (3D-QSAR) analyses of substrates for CYP2B6. J Pharmacol Exp Ther 1999 288 21-9. 

Snyder R, Sangar R, Wang J, Ekins S. Three dimensional quantitative structure activity relationship for CYP2D6 substrates. Quant Struct Act Relationship 2002 21 357-68. 

Liu XH, Yang ZF, Wang LS. Three-dimensional quantitative structure-activity relationship study for phenylsulfonyl carboxylates using CoMFA and CoMSI A. Chemosphere 2003 53 945-52. 

Ekins S, Kim RB, Leake BE, Dantzig AH, Schuetz E, Lan LB, et al. Application of three dimensional quantitative structure-activity relationships of P-glycoprotein inhibitors and substrates. Mol Pharmacol 2002 61 974-981. 

Ekins, S., G. L. Durst, R. E. Stratford, D. A. Thorner, R. Lewis, R. J. Loncharich, and J. H. Wikel. Three-dimensional quantitative structure-permeability relationship analysis for a series of inhibitors of rhinovirus replication, J. Chem. Inf. Comput. Sci. 2001, 41, 1578-1586... 

Three-dimensional quantitative structure-activity relationships of inhibitors of P-glycoprotein, Molec. Pharmacol. 2002, 61, 964-973. 

Tudor I. Oprea and Chris L. Waller, Theoretical and Practical Aspects of Three-Dimensional Quantitative Structure-Activity Relationships. 

Ekins, S., Crumb, W.J., Sarazan, R.D., Wikel, J.H. and Wrighton, S.A. (2002) Three-dimensional quantitative structure-activity relationship for inhibition of human ether-a-go-go-related gene potassium channel. The Journal of Pharmacology and Experimental Therapeutics, 301, 427—434. 

Lopez-Rodriguez, M.L., Rosado, M.L., Benhamu, B., Morcillo, M.J., Fernandez, E. and Schaper, K.-J. (1997) Synthesis and structure-activity relationships of a new model of arylpiperazines. 2. Three-dimensional quantitative structure-activity relationships of new hydantoin-phenylpiperazine derivatives with affinity for 5-HTIA and oq receptors. A comparison of CoMFA models. Journal of Medicinal Chemistry, 40, 1648-1656. 

Three-dimensional quantitative structure activity relationship (3D-QSAR) analysis for in vitro toxicity of chlorophenols to HepG2 cells Y. Liu, J.N. Chen, J.S. Zhao, H.X. Yu, X.D. Wang, J. Jiang, H.J. Jin, J.F. Zhang and L.S. Wang... 

Pastor, M., Cruciani, G., and Clementi, S. Smart region definition a new way to improve the predictive ability and interpretability of three-dimensional quantitative structure-activity relationships./. Med. Chem. 1997, 40, 1455-1464. 

Boehm, M., Stuerzebecher, J., and Klebe, G. Three-dimensional quantitative structure-activity relationship analyses using comparative molecular field analysis and comparative molecular similarity indices analysis to elucidate selectivity differences of inhibitors binding to trypsin, thrombin, and factor Xa. /. Med. Chem. 1999, 42, 458-477. 

Ekins, S., Bravi, G., Wikel, J., and Weighton, S.A. Three-dimensional quantitative structure activity... 

Oprea, T.I. Garcia, A.E. Three-dimensional quantitative structure-activity relationships of steroid aromatase inhibitors./. Comput.-Aided Mol. Des. 1996, 10, 186-200. 

D-QSAR Three-dimensional quantitative structure-activity relationships lUPAC International Union of Pure and Applied Chemistry... 

GaiUard, P., Carrupt, R A., Testa, B., and Schambel, R (1996) Binding of arylpiper-azines, (aryloxy)propanolamines and tetrahydropyridyl-indoles to the 5-HT1A receptor contribution of the molecular lipophilicity potential to three-dimensional quantitative structure-activity relationship models. J. Med. Chem. 39, 126-134. 

Oprea, T. I., Waller, C. L., and Marshall, G. R. (1994). Three dimensional quantitative structure-activity relationship of human immunodeficiency virus (I) Protease inhibitors. 2. Predictive power using limited exploration of alternate binding modes../. Med. Chem. 37, 2206-2215. 

Afzelius, L., Zamora, I., Ridderstrom, M., Andersson, T. B., Karlen, A., and Masimirembwa, C. M. (2001) Competitive CYP2C9 inhibitors enzyme inhibition studies, protein homology modeling, and three-dimensional quantitative structure-activity relationship analysis. Mol. Pharmacol. 59, 909-919. 

Wang, Q. and Halpert, J. R. (2002) Combined three-dimensional quantitative structure-activity relationship analysis of cytochrome P450 2B6 substrates and protein homology modeling. Drug Metab. Dispos. 30, 86-95. 

Jones, J. P., He, M., Trager, W. F., and Rettie, A. E. (1996) Three-dimensional quantitative structure-activity relationship for inhibitors of cytochrome P4502C9. Drug Metab. Dispos. 24, 1-6. 

Ekins, S., De Groot, M. J., and Jones, J. P. (2001) Pharmacophore and three-dimensional quantitative structure. Drug Metab. Dispos. 29, 936-944. 

Talele, T. T. and Kulkami, V. M. (1999) Three-dimensional quantitative structure-activity relationship (QSAR) and receptor mapping of cytochrome P-450(14 alpha DM) inhibiting azole antifungal agents.. /. Chem. Inf. Comput. Sci. 39, 204-210. 

Du. Q.S., Huang, R.B., Wei, Y.T., Du, LQ. and Chou, K.C. (2008) Multiple field three dimensional quantitative structure-activity relationship (MF-3D-QSAR). Journal of Computatioruil Chemistry, 29. 211-219. 

Biegel, A., Gebauer, S., Hartrodt, B., Brandsch, M., Neubert, K and Thondorf, 1. (2005) Three-dimensional quantitative structure-activity relationship analyses of beta-lactam antibiotics and tripeptides as substrates of the mammalian H-E/peptide cotransporter PEPTl.Journal of Medicinal Chemistry, 48, 4410-4419. 

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