Improving the Predictive Quality of CoMFA Models
暂无分享,去创建一个
Klaus R. Liedl | K. Liedl | R. Kroemer | Stefan Guessregen | Romano T. Kroemer | Peter Hecht | P. Hecht | Stefan M Guessregen | Peter Hecht
[1] L. E. Chirlian,et al. Atomic charges derived from electrostatic potentials: A detailed study , 1987 .
[2] P Riederer,et al. Quantitative analysis of the structural requirements for blockade of the N-methyl-D-aspartate receptor at the phencyclidine binding site. , 1998, Journal of medicinal chemistry.
[3] Matthew Clark,et al. The Probability of Chance Correlation Using Partial Least Squares (PLS) , 1993 .
[4] R T Kroemer,et al. Comparative molecular field analysis of haptens docked to the multispecific antibody IgE(Lb4) , 1996, Journal of medicinal chemistry.
[5] Ettore Novellino,et al. Comparative Molecular Field Analysis on a Set of Muscarinic Agonists , 1991 .
[6] H. Weber,et al. Experience with comparative molecular field analysis , 1993 .
[7] G. Cruciani,et al. Generating Optimal Linear PLS Estimations (GOLPE): An Advanced Chemometric Tool for Handling 3D‐QSAR Problems , 1993 .
[8] G Klebe,et al. On the prediction of binding properties of drug molecules by comparative molecular field analysis. , 1993, Journal of medicinal chemistry.
[9] P. Geladi. Notes on the history and nature of partial least squares (PLS) modelling , 1988 .
[10] Johann Gasteiger,et al. Multivariate structure‐activity relationships between data from a battery of biological tests and an ensemble of structure descriptors: The PLS method , 1984 .
[11] Glen Eugene Kellogg,et al. HINT: A new method of empirical hydrophobic field calculation for CoMFA , 1991, J. Comput. Aided Mol. Des..
[12] H. V. Gelder. The Netherlands , 2004, Constitutions of Europe (2 vols.).
[13] Yvonne C. Martin,et al. A fast new approach to pharmacophore mapping and its application to dopaminergic and benzodiazepine agonists , 1993, J. Comput. Aided Mol. Des..
[14] R. Cramer,et al. Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. , 1988, Journal of the American Chemical Society.
[15] A. Hopfinger. Computer-assisted drug design. , 1985, Journal of medicinal chemistry.
[16] R. S. Mulliken. Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I , 1955 .
[17] K. Liedl,et al. Different electrostatic descriptors in comparative molecular field analysis: A comparison of molecular electrostatic and coulomb potentials , 1996, J. Comput. Chem..
[18] W. Welsh,et al. A comparative molecular field analysis study of N-benzylpiperidines as acetylcholinesterase inhibitors. , 1996, Journal of medicinal chemistry.
[19] C. Breneman,et al. Determining atom‐centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis , 1990 .
[20] A. Debnath,et al. Three-dimensional structure-activity analysis of a series of porphyrin derivatives with anti-HIV-1 activity targeted to the V3 loop of the gp120 envelope glycoprotein of the human immunodeficiency virus type 1. , 1994, Journal of medicinal chemistry.
[21] D. E. Patterson,et al. Crossvalidation, Bootstrapping, and Partial Least Squares Compared with Multiple Regression in Conventional QSAR Studies , 1988 .
[22] Mario Marsili,et al. Generation and comparison of space-filling molecular models , 1983, Comput. Chem..
[23] Y. Martin,et al. Direct prediction of dissociation constants (pKa's) of clonidine-like imidazolines, 2-substituted imidazoles, and 1-methyl-2-substituted-imidazoles from 3D structures using a comparative molecular field analysis (CoMFA) approach. , 1991, Journal of medicinal chemistry.
[24] Eamonn F. Healy,et al. Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model , 1985 .
[25] J. Gasteiger,et al. ITERATIVE PARTIAL EQUALIZATION OF ORBITAL ELECTRONEGATIVITY – A RAPID ACCESS TO ATOMIC CHARGES , 1980 .
[26] S. Wold. Cross-Validatory Estimation of the Number of Components in Factor and Principal Components Models , 1978 .
[27] P. Ettmayer,et al. 3D-quantitative structure-activity relationships of human immunodeficiency virus type-1 proteinase inhibitors: comparative molecular field analysis of 2-heterosubstituted statine derivatives-implications for the design of novel inhibitors. , 1995, Journal of medicinal chemistry.
[28] S. Wold,et al. Multivariate Data Analysis in Chemistry , 1984 .
[29] Romano T. Kroemer,et al. Replacement of steric 6–12 potential-derived interaction energies by atom-based indicator variables in CoMFA leads to models of higher consistency , 1995, J. Comput. Aided Mol. Des..
[30] P. Kollman,et al. An approach to computing electrostatic charges for molecules , 1984 .
[31] J. Stewart. Optimization of parameters for semiempirical methods I. Method , 1989 .
[32] David A. Frenkel,et al. CoMFA validation of the superposition of six classes of compounds which block GABA receptors non-competitively , 1993, J. Comput. Aided Mol. Des..
[33] D. Goodsell,et al. Automated docking of substrates to proteins by simulated annealing , 1990, Proteins.
[34] K F Koehler,et al. Predictive binding of beta-carboline inverse agonists and antagonists via the CoMFA/GOLPE approach. , 1992, Journal of medicinal chemistry.
[35] W. Milhous,et al. Structure-activity relationships of the antimalarial agent artemisinin. 1. Synthesis and comparative molecular field analysis of C-9 analogs of artemisinin and 10-deoxoartemisinin. , 1993, Journal of medicinal chemistry.
[36] K F Koehler,et al. Synthetic and computer-assisted analyses of the pharmacophore for the benzodiazepine receptor inverse agonist site. , 1990, Journal of medicinal chemistry.
[37] Ronan Bureau,et al. Comparative molecular field analysis of CCK-A antagonists using field-fit as an alignment technique. A convenient guide to design new CCK-A ligands , 1992, J. Comput. Aided Mol. Des..
[38] Henry S. Rzepa,et al. Ground states of molecules: Part XLII. Vibrational frequencies of isotopically-substituted molecules calculated using MINDO/3 force constants , 1977 .
[39] P. Kollman,et al. Atomic charges derived from semiempirical methods , 1990 .
[40] M. Dewar,et al. Ground States of Molecules. 38. The MNDO Method. Approximations and Parameters , 1977 .
[41] Romano T. Kroemer,et al. A new procedure for improving the predictiveness of CoMFA models and its application to a set of dihydrofolate reductase inhibitors , 1995, J. Comput. Aided Mol. Des..
[42] F I Carroll,et al. Synthesis, ligand binding, and QSAR (CoMFA and classical) study of 3 beta-(3'-substituted phenyl)-, 3 beta-(4'-substituted phenyl)-, and 3 beta-(3',4'-disubstituted phenyl)tropane-2 beta-carboxylic acid methyl esters. , 1994, Journal of medicinal chemistry.
[43] Gerhard Klebe,et al. Recommendations for CoMFA Studies and 3D QSAR Publications , 1994 .
[44] C Silipo,et al. Correlation analysis. Its application to the structure-activity relationship of triazines inhibiting dihydrofolate reductase. , 1975, Journal of the American Chemical Society.
[45] Garland R. Marshall,et al. The Conformational Parameter in Drug Design: The Active Analog Approach , 1979 .