3D-QSAR illusions

[1]  Patrick Bultinck,et al.  Computational medicinal chemistry for drug discovery , 2003 .

[2]  John H. Van Drie,et al.  Pharmacophore Discovery - Lessons Learned , 2003 .

[3]  Roy J. Vaz,et al.  Characterization of HERG potassium channel inhibition using CoMSiA 3D QSAR and homology modeling approaches. , 2003, Bioorganic & medicinal chemistry letters.

[4]  Gerhard Klebe,et al.  A 3D QSAR Study on a Set of Dopamine D4 Receptor Antagonists , 2003, J. Chem. Inf. Comput. Sci..

[5]  Asit K Chakraborti,et al.  3D-QSAR studies on thieno[3,2-d]pyrimidines as phosphodiesterase IV inhibitors. , 2003, Bioorganic & medicinal chemistry letters.

[6]  Alexander Golbraikh,et al.  Rational selection of training and test sets for the development of validated QSAR models , 2003, J. Comput. Aided Mol. Des..

[7]  V. Kulkarni,et al.  Three-dimensional quantitative structure-activity relationship of 1,4-dihydropyridines as antitubercular agents. , 2002, Journal of medicinal chemistry.

[8]  M. Botta,et al.  Antifungal agents. 10. New derivatives of 1-[(aryl)[4-aryl-1H-pyrrol-3-yl]methyl]-1H-imidazole, synthesis, anti-candida activity, and quantitative structure-analysis relationship studies. , 2002, Journal of medicinal chemistry.

[9]  Stanislav Miertus,et al.  Computational studies on tetrahydropyrimidine-2-one HIV-1 protease inhibitors: improving three-dimensional quantitative structure-activity relationship comparative molecular field analysis models by inclusion of calculated inhibitor- and receptor-based properties. , 2002, Journal of medicinal chemistry.

[10]  J. Buolamwini,et al.  CoMFA and CoMSIA 3D QSAR and docking studies on conformationally-restrained cinnamoyl HIV-1 integrase inhibitors: exploration of a binding mode at the active site. , 2002, Journal of medicinal chemistry.

[11]  Carlos R Rodrigues,et al.  Structure-activity relationships of the antimalarial agent artemisinin. 6. The development of predictive in vitro potency models using CoMFA and HQSAR methodologies. , 2002, Journal of medicinal chemistry.

[12]  Gang Pei,et al.  Elucidating the inhibiting mode of AHPBA derivatives against HIV-1 protease and building predictive 3D-QSAR models. , 2002, Journal of medicinal chemistry.

[13]  Asim Kumar Debnath,et al.  Pharmacophore mapping of a series of 2,4-diamino-5-deazapteridine inhibitors of Mycobacterium avium complex dihydrofolate reductase. , 2002, Journal of medicinal chemistry.

[14]  A. Tropsha,et al.  Beware of q2! , 2002, Journal of molecular graphics & modelling.

[15]  Anton J. Hopfinger,et al.  4D-QSAR Analysis of a Set of Ecdysteroids and a Comparison to CoMFA Modeling , 2001, J. Chem. Inf. Comput. Sci..

[16]  H. Lanig,et al.  Comparative molecular field analysis of dopamine D4 receptor antagonists including 3-[4-(4-chlorophenyl)piperazin-1-ylmethyl]pyrazolo[1,5-a]pyridine (FAUC 113), 3-[4-(4-chlorophenyl)piperazin-1-ylmethyl]-1H-pyrrolo-[2,3-b]pyridine (L-745,870), and clozapine. , 2001, Journal of medicinal chemistry.

[17]  Hongming Chen,et al.  3D-QSAR using `Multiconformer' alignment: The use of HASL in the analysis of 5-HT1A thienopyrimidinone ligands† , 2000, J. Comput. Aided Mol. Des..

[18]  Ulf Norinder,et al.  Refinement of Catalyst hypotheses using simplex optimisation , 2000, J. Comput. Aided Mol. Des..

[19]  L Morin-Allory,et al.  3D-QSAR CoMFA study on imidazolinergic I(2) ligands: a significant model through a combined exploration of structural diversity and methodology. , 2000, Journal of medicinal chemistry.

[20]  A. Tropsha,et al.  Antitumor agents. 199. Three-dimensional quantitative structure-activity relationship study of the colchicine binding site ligands using comparative molecular field analysis. , 2000, Journal of medicinal chemistry.

[21]  Peter Willett,et al.  Evaluation of the EVA descriptor for QSAR studies: 3. The use of a genetic algorithm to search for models with enhanced predictive properties (EVA_GA) , 2000, J. Comput. Aided Mol. Des..

[22]  Peter Willett,et al.  Evaluation of a novel molecular vibration-based descriptor (EVA) for QSAR studies: 2. Model validation using a benchmark steroid dataset , 1999, J. Comput. Aided Mol. Des..

[23]  W. Richards,et al.  Self-organizing molecular field analysis: a tool for structure-activity studies. , 1999, Journal of medicinal chemistry.

[24]  David T. Stanton,et al.  Evaluation and Use of BCUT Descriptors in QSAR and QSPR Studies , 1999, J. Chem. Inf. Comput. Sci..

[25]  T. Liljefors,et al.  Antileishmanial chalcones: statistical design, synthesis, and three-dimensional quantitative structure-activity relationship analysis. , 1998, Journal of medicinal chemistry.

[26]  Anton J. Hopfinger,et al.  Four-Dimensional Quantitative Structure-Activity Relationship Analysis of a Series of Interphenylene 7-Oxabicycloheptane Oxazole Thromboxane A2 Receptor Antagonists , 1998, J. Chem. Inf. Comput. Sci..

[27]  H. Kubinyi,et al.  Three-dimensional quantitative similarity-activity relationships (3D QSiAR) from SEAL similarity matrices. , 1998, Journal of medicinal chemistry.

[28]  Mitchell A. Avery,et al.  Comparison of 3D quantitative structure-activity relationship methods: Analysis of the in vitro antimalarial activity of 154 artemisinin analogues by hypothetical active-site lattice and comparative molecular field analysis , 1998, J. Comput. Aided Mol. Des..

[29]  Age K. Smilde,et al.  A multiway 3D QSAR analysis of a series of (S)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-6-methoxybenzamides , 1998, J. Comput. Aided Mol. Des..

[30]  Peter Willett,et al.  Evaluation of a novel infrared range vibration-based descriptor (EVA) for QSAR studies. 1. General application , 1997, J. Comput. Aided Mol. Des..

[31]  Allan M. Ferguson,et al.  EVA: A new theoretically based molecular descriptor for use in QSAR/QSPR analysis , 1997, J. Comput. Aided Mol. Des..

[32]  A. Doweyko,et al.  Antiulcer agents. 6. Analysis of the in vitro biochemical and in vivo gastric antisecretory activity of substituted imidazo[1,2-a]pyridines and related analogues using comparative molecular field analysis and hypothetical active site lattice methodologies. , 1997, Journal of medicinal chemistry.

[33]  U. Radtke,et al.  Electron spin resonance (ESR) techniques applied to mollusc shells from South America (Chile, Argentina) and implications for palaeo sea-level curve , 1997 .

[34]  Ulf Norinder,et al.  3D‐QSAR investigation of the tripos benchmark steroids and some protein‐tyrosine kinase inhibitors of styrene type using the TDQ approach , 1996 .

[35]  Tudor I. Oprea,et al.  Three-dimensional quantitative structure-activity relationships of steroid aromatase inhibitors , 1996, J. Comput. Aided Mol. Des..

[36]  B D Silverman,et al.  Comparative molecular moment analysis (CoMMA): 3D-QSAR without molecular superposition. , 1996, Journal of medicinal chemistry.

[37]  T. Theophanides,et al.  Molecular modeling of azole antifungal agents active against Candida albicans. 1. A comparative molecular field analysis study. , 1996, Journal of medicinal chemistry.

[38]  G. Klebe,et al.  Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity. , 1994, Journal of medicinal chemistry.

[39]  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.

[40]  Tudor I. Oprea,et al.  Three-dimensional quantitative structure-activity relationship of human immunodeficiency virus (I) protease inhibitors. 2. Predictive power using limited exploration of alternate binding modes. , 1994, Journal of medicinal chemistry.

[41]  J. McFarland,et al.  Comparative molecular field analysis of anticoccidial triazines. , 1992, Journal of medicinal chemistry.

[42]  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.

[43]  A. Doweyko,et al.  The hypothetical active site lattice. An approach to modelling active sites from data on inhibitor molecules. , 1988, Journal of medicinal chemistry.

[44]  S. Free,et al.  A MATHEMATICAL CONTRIBUTION TO STRUCTURE-ACTIVITY STUDIES. , 1964, Journal of medicinal chemistry.

[45]  C. Hansch,et al.  p-σ-π Analysis. A Method for the Correlation of Biological Activity and Chemical Structure , 1964 .