Three-dimensional quantitative structure activity relationships

K and G M Crippen 1986. Atomic Physicochemical Parameters for Three-dimensional Struc-directed Quantitative Structure-Activity Relationships. I. Partition Coefficients as a Measure ydrophobicity. Journal of Computational Chemistry 7 565-577. 

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. 

Viswanadhan, V. N., Chose, A. K., Revankar, G. R., Robins, R. K. Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships. 

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. 

Fanelli, F., Menziani, M.C., Carotti, A. and De Benedetti, P.G. (1994) Theoretical quantitative structure-activity relationship analysis on three dimensional models of ligand-ml muscarinic receptor complexes. Bioorganic S. Medicinal Chemistry, 2, 195-211. 

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... 

KARMA is an interactive computer assisted drug design tool that incorporates quantitative structure-activity relationships (QSAR), conformational analysis, and three-dimensional graphics. It represents a novel approach to receptor mapping analysis when the x-ray structure of the receptor site is not known, karma utilizes real time interactive three-dimensional color computer graphics combined with numerical computations and symbolic manipulation techniques from the field of artificial intelligence. 

Viswanadhan, V.N., Ghose, A.K., Revankar, G.R., and Robins, R.K. Atomic physiochemical parameters for three dimensional structure directed quantitative structure-activity relationships. 4. Additional parameters for hydrophobic and dispersive interactions and their application for an automated superposition of certain naturally occurring nucleoside antibiotics, / Chem. Inf. Comput. Scl, 29(3) 163-172, 1989. 

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., Binkley, S., Gillespie, J.S., Ring, B.J., Wikel, J.H., and Weighton, S.A. Three- and four-dimensional quantitative structure activity relationship analyses of cytochrome P-450 3A4 inhibitors. 

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