List of CoMFA references, 1993-1996

[1]  Variable selection in PLS analysis , 1993 .

[2]  P. Skolnick,et al.  Synthetic and computer-assisted analysis of the structural requirements for selective, high-affinity ligand binding to diazepam-insensitive benzodiazepine receptors. , 1993, Journal of medicinal chemistry.

[3]  C. Waller,et al.  Modeling the cytochrome P450-mediated metabolism of chlorinated volatile organic compounds. , 1996, Drug metabolism and disposition: the biological fate of chemicals.

[4]  A. N. Jain,et al.  Compass: predicting biological activities from molecular surface properties. Performance comparisons on a steroid benchmark. , 1994, Journal of medicinal chemistry.

[5]  Studies on three-dimensional quantitative structure-activity relationships between the structures of N-nitroso compounds and their carcinogenic activities , 1996 .

[6]  P. Carrupt,et al.  Inhibition of monoamine oxidase-B by 5H-indeno[1,2-c]pyridazines: biological activities, quantitative structure-activity relationships (QSARs) and 3D-QSARs. , 1995, Journal of medicinal chemistry.

[7]  Helmut Hönig,et al.  On the Prediction of the Enantioselectivity of Candida-Rugosa Lipase by Comparative Molecular-Field Analysis , 1994 .

[8]  A. M. Myers,et al.  Conformational analysis, pharmacophore identification, and comparative molecular field analysis of ligands for the neuromodulatory sigma 3 receptor. , 1994, Journal of medicinal chemistry.

[9]  D. Coy,et al.  Three-dimensional quantitative structure-activity relationships of somatostatin analogues. 1. Comparative molecular field analysis of growth hormone release-inhibiting potencies. , 1995, Journal of medicinal chemistry.

[10]  R. Cramer.  Partial Least Squares (PLS): Its strengths and limitations , 1993 .

[11]  R T Kroemer,et al.  Comparative molecular field analysis of haptens docked to the multispecific antibody IgE(Lb4) , 1996, Journal of medicinal chemistry.

[12]  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.

[13]  E. Novellino,et al.  Quantitative structure-activity relationships in a set of thiazolidin -4-ones acting as H1-histamine antagonists. , 1995, Journal of receptor and signal transduction research.

[14]  Dennis J. Underwood,et al.  Derivation of a 3D pharmacophore model for the angiotensin-II site one receptor , 1994, J. Comput. Aided Mol. Des..

[15]  S. D. Jong.  PLS fits closer than PCR , 1993 .

[16]  Paul Geladi,et al.  Interactive variable selection (IVS) for PLS. Part 1: Theory and algorithms , 1994 .

[17]  Yvonne C. Martin,et al.  New strategies that improve the efficiency of the 3D design of bioactive molecules , 1993 .

[18]  A. Doweyko,et al.  Three-dimensional pharmacophores from binding data. , 1994, Journal of medicinal chemistry.

[19]  W. Welsh,et al.  A comparative molecular field analysis study of N-benzylpiperidines as acetylcholinesterase inhibitors. , 1996, Journal of medicinal chemistry.

[20]  Ki Hwan Kim.  3D‐Quantitative Structure‐Activity Relationships: Describing Hydrophobic Interactions Directly from 3D Structures Using a Comparative Molecular Field Analysis (CoMFA) Approach , 1993 .

[21]  M. Egorin,et al.  Alkylamides as inducers of human leukemia cell differentiation: a quantitative structure-activity relationship study using comparative molecular field analysis. , 1993, Cancer research.

[22]  S. Rault,et al.  Comparative molecular field analysis of CCK-B antagonists , 1994 .

[23]  Ettore Novellino,et al.  Use of comparative molecular field analysis and cluster analysis in series design , 1995 .

[24]  Alexander Penlidis,et al.  An approach to interval estimation in partial least squares regression , 1993 .

[25]  A. Poso,et al.  A rhodopsin-based model for melatonin recognition at its G protein-coupled receptor. , 1996, European journal of pharmacology.

[26]  Angelo Carotti,et al.  LFER and CoMFA studies on optical resolution of α-alkyl α-aryloxy acetic acid methyl esters on DACH-DNB chiral stationary phase , 1995, J. Comput. Aided Mol. Des..

[27]  Gabriele Cruciani,et al.  A New Set of Principal Properties for Heteroaromatics Obtained by GRID , 1996 .

[28]  Tudor I. Oprea,et al.  Comparison of the Minimal Steric Difference (MTD) and Comparative Molecular Field Analysis (CoMFA) Methods for Analysis of Binding of Steroids to Carrier Proteins , 1993 .

[29]  S. Wold,et al.  A PLS kernel algorithm for data sets with many variables and fewer objects. Part 1: Theory and algorithm , 1994 .

[30]  Robert D Clark,et al.  Bioisosterism as a molecular diversity descriptor: steric fields of single "topomeric" conformers. , 1996, Journal of medicinal chemistry.

[31]  A. Poso,et al.  Comparative Molecular Field Analysis (CoMFA) of MX Compounds using different Semi-empirical Methods: LUMO Field and its Correlation with Mutagenic Activity , 1996 .

[32]  G. Genchi,et al.  Structure-activity relationships of 2-aryl-2,5-dihydropyridazino [4,3-b]indol-3(3H)-ones at the benzodiazepine receptor. , 1996, Bioorganic & medicinal chemistry.

[33]  Garland R. Marshall,et al.  3D-QSAR of angiotensin-converting enzyme and thermolysin inhibitors: A comparison of CoMFA models based on deduced and experimentally determined active site geometries , 1993 .

[34]  Robert D Clark,et al.  Neighborhood behavior: a useful concept for validation of "molecular diversity" descriptors. , 1996, Journal of medicinal chemistry.

[35]  A Tropsha,et al.  Cross-validated R2-guided region selection for comparative molecular field analysis: a simple method to achieve consistent results. , 1995, Journal of medicinal chemistry.

[36]  P2T Purinoceptor Antagonists. A QSAR Study of Some 2‐Substituted ATP Analogues , 1996, The Journal of pharmacy and pharmacology.

[37]  W G Richards,et al.  Molecular similarity, quantitative chirality, and QSAR for chiral drugs. , 1994, Journal of medicinal chemistry.

[38]  U. Hacksell,et al.  3-(2-Benzofuranyl)quinuclidin-2-ene derivatives: novel muscarinic antagonists. , 1996, Journal of medicinal chemistry.

[39]  GORDON M. CRIPPEN.  Intervals and the deduction of drug binding site models , 1995, J. Comput. Chem..

[40]  M. Hahn.  Receptor surface models. 1. Definition and construction. , 1995, Journal of medicinal chemistry.

[41]  Description of hydrophobicity parameters of a mixed set from their three-dimensional structures. , 1995, Bioorganic & medicinal chemistry.

[42]  M. Schutkowski,et al.  A model of the active site of dipeptidyl peptidase IV predicted by comparative molecular field analysis and molecular modelling simulations. , 2009, International journal of peptide and protein research.

[43]  Romualdo Benigni.  EVE, a Distance Based Approach for Discriminating Nonlinearly Separable Groups , 1994 .

[44]  Supa Hannongbua,et al.  Comparative Molecular Field Analysis of HIV‐1 Reverse Transcriptase Inhibitors in the Class of 1[(2‐Hydroxyethoxy)‐methyl]‐6‐(phenylthio)thymine , 1996 .

[45]  W J Dunn,et al.  A generalized formalism of three-dimensional quantitative structure-property relationship analysis for flexible molecules using tensor representation. , 1994, Journal of medicinal chemistry.

[46]  T. Fujita,et al.  Three-Dimensional Quantitative Structure—Activity Analysis of Steroidal and Dibenzoylhydrazine-Type Ecdysone Agonists , 1995 .

[47]  P. Carrupt,et al.  Inhibition of monoamine oxidase by isoquinoline derivatives. Qualitative and 3D-quantitative structure-activity relationships. , 1995, Biochemical pharmacology.

[48]  Bernard Testa,et al.  Use of molecular lipophilicity potential for the prediction of log P , 1994 .

[49]  Matthew Clark,et al.  The Probability of Chance Correlation Using Partial Least Squares (PLS) , 1993 .

[50]  S. Wold,et al.  The kernel algorithm for PLS , 1993 .

[51]  Richards Wg,et al.  QSAR's from similarity matrices. Technique validation and application in the comparison of different similarity evaluation methods. , 1993 .

[52]  A. Good,et al.  Structure-activity relationships from molecular similarity matrices. , 1993, Journal of medicinal chemistry.

[53]  T. Fujita,et al.  3D QSAR of insecticidal dioxatricycloalkene and its related compounds , 1993 .

[54]  W J Dunn,et al.  Construction of a molecular shape analysis-three-dimensional quantitative structure-analysis relationship for an analog series of pyridobenzodiazepinone inhibitors of muscarinic 2 and 3 receptors. , 1994, Journal of medicinal chemistry.

[55]  L. Gray,et al.  Three-dimensional quantitative structure--activity relationships for androgen receptor ligands. , 1996, Toxicology and applied pharmacology.

[56]  M. James,et al.  A critical assessment of comparative molecular modeling of tertiary structures of proteins * , 1995, Proteins.

[57]  D E Nichols,et al.  Synthesis and molecular modeling of 1-phenyl-1,2,3,4-tetrahydroisoquinolines and related 5,6,8,9-tetrahydro-13bH-dibenzo[a,h]quinolizines as D1 dopamine antagonists. , 1994, Journal of medicinal chemistry.

[58]  S. D. Jong.  SIMPLS: an alternative approach to partial least squares regression , 1993 .

[59]  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..

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

[61]  Y. Martin,et al.  PLS analysis of distance matrices to detect nonlinear relationships between biological potency and molecular properties. , 1995, Journal of medicinal chemistry.

[62]  James J. Kaminski.  Computer-assisted drug design and selection , 1994 .

[63]  SUNG-EUN YOO,et al.  Prediction of LUMO energy and rate constant by comparative molecular field analysis (CoMFA) , 1995, J. Comput. Chem..

[64]  Bruce L. Bush,et al.  Sample-distance partial least squares: PLS optimized for many variables, with application to CoMFA , 1993, J. Comput. Aided Mol. Des..

[65]  Toshio Fujita,et al.  Status of QSAR at the End of the Twentieth Century , 1995 .

[66]  Ulf Norinder,et al.  Single and domain mode variable selection in 3D QSAR applications , 1996 .

[67]  Philip Jonathan,et al.  Discriminant analysis with singular covariance matrices. A method incorporating cross‐validation and efficient randomized permutation tests , 1996 .

[68]  Tudor I. Oprea,et al.  Ligand-based identification of environmental estrogens. , 1996, Chemical research in toxicology.

[69]  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.

[71]  M Pastor,et al.  A novel strategy for improving ligand selectivity in receptor-based drug design. , 1995, Journal of medicinal chemistry.

[72]  Alan H. Katz,et al.  Grid-assisted similarity perception (GRASP): A new method of overlapping molecular structures , 1993 .

[73]  G. Cruciani,et al.  Comparative molecular field analysis using GRID force-field and GOLPE variable selection methods in a study of inhibitors of glycogen phosphorylase b. , 1994, Journal of medicinal chemistry.

[74]  Irina Massova,et al.  Comparative molecular field analysis of the antitumor activity of 9H-thioxanthen-9-one derivatives against pancreatic ductal carcinoma 03. , 1994, Journal of medicinal chemistry.

[75]  G. Hummer,et al.  Three‐dimensional model of a selective theophylline‐binding RNA molecule , 1995, Journal of molecular recognition : JMR.

[76]  New benzylpyrimidines : inhibition of DHFR from various species. QSAR, CoMFA and PC analysis , 1995 .

[77]  Antti Poso,et al.  Binding of some dioxins and dibenzofurans to the Ah receptor. A QSAR model based on comparative molecular field analysis (CoMFA) , 1993 .

[78]  T R Stouch,et al.  Three-dimensional quantitative structure-activity relationships of sulfonamide endothelin inhibitors. , 1995, Journal of medicinal chemistry.

[79]  Atul Agarwal,et al.  3‐D QSAR for intrinsic activity of 5‐HT1A receptor ligands by the method of comparative molecular field analysis , 1993, J. Comput. Chem..

[80]  M. Botta,et al.  Probing the substrate specificity for lipases. A CoMFA approach for predicting the hydrolysis rates of 2-arylpropionic esters catalyzed by Candida rugosa lipase. , 1996, Biochimica et biophysica acta.

[81]  J. V. van Lier,et al.  Quantitative structure-activity relationships/comparative molecular field analysis (QSAR/CoMFA) for receptor-binding properties of halogenated estradiol derivatives. , 1994, Journal of medicinal chemistry.

[82]  E. Novellino,et al.  A comparative molecular field analysis model for 6-arylpyrrolo[2,1-d] [1,5]benzothiazepines binding selectively to the mitochondrial benzodiazepine receptor. , 1994, Journal of medicinal chemistry.

[83]  W. Soudijn,et al.  Structure-affinity relationship studies on 5-HT1A receptor ligands. 2. Heterobicyclic phenylpiperazines with N4-aralkyl substituents. , 1993, Journal of medicinal chemistry.

[84]  Ulf Norinder,et al.  A PLS QSAR analysis using 3D generated aromatic descriptors of principal property type: Application to some dopamine D2 benzamide antagonists , 1993, J. Comput. Aided Mol. Des..

[85]  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..

[86]  C. Waller,et al.  Three-dimensional quantitative structure-activity relationships of dioxins and dioxin-like compounds: model validation and Ah receptor characterization. , 1995, Chemical research in toxicology.

[87]  B Testa,et al.  Binding of arylpiperazines, (aryloxy)propanolamines, and tetrahydropyridylindoles to the 5-HT1A receptor: contribution of the molecular lipophilicity potential to three-dimensional quantitative structure-affinity relationship models. , 1996, Journal of medicinal chemistry.

[88]  I. Wakeling,et al.  A test of significance for partial least squares regression , 1993 .

[89]  M. Cocchi,et al.  Use of advanced chemometric tools and comparison of different 3D descriptors in QSAR analysis of prazosin analog α,1-adrenergic antagonists , 1993 .

[90]  G. Cruciani,et al.  Generating Optimal Linear PLS Estimations (GOLPE): An Advanced Chemometric Tool for Handling 3D‐QSAR Problems , 1993 .

[91]  A. Poso,et al.  Sulfur analogues of polychlorinated dibenzo‐P‐dioxins, dibenzofurans and diphenyl ethers as inducers of CYP1A1 in mouse hepatoma cell culture and structure‐activity relationships , 1994 .

[92]  G Klebe,et al.  On the prediction of binding properties of drug molecules by comparative molecular field analysis. , 1993, Journal of medicinal chemistry.

[93]  S. Rault,et al.  Applicability of CoMFA in ecotoxicology: a critical study on chlorophenols. , 1995, Ecotoxicology and environmental safety.

[94]  Antti Poso,et al.  Comparative Molecular Field Analysis of Compounds with CYP2A5 Binding Affinity , 1995 .

[95]  Peter W. Kenny,et al.  Prediction of hydrogen bond basicity from computed molecular electrostatic properties: implications for comparative molecular field analysis , 1994 .

[96]  K. Liedl,et al.  Different electrostatic descriptors in comparative molecular field analysis: A comparison of molecular electrostatic and coulomb potentials , 1996, J. Comput. Chem..

[97]  W. Tong,et al.  Use of moment of inertia in comparative molecular field analysis to model chromatographic retention of nonpolar solutes. , 1996, Analytical chemistry.

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

[99]  G R Marshall,et al.  Three-dimensional quantitative structure-activity relationship of angiotesin-converting enzyme and thermolysin inhibitors. II. A comparison of CoMFA models incorporating molecular orbital fields and desolvation free energies based on active-analog and complementary-receptor-field alignment rules. , 1993, Journal of medicinal chemistry.

[100]  L. Johnson,et al.  Glucose analogue inhibitors of glycogen phosphorylase: from crystallographic analysis to drug prediction using GRID force-field and GOLPE variable selection. , 1995, Acta crystallographica. Section D, Biological crystallography.

[101]  S. Wold,et al.  PLS: Partial Least Squares Projections to Latent Structures , 1993 .

[102]  Robert B. Nachbar,et al.  The design, binding affinity prediction and synthesis of macrocyclic angiotensin II AT1 and AT2 receptor antagonists , 1996 .

[103]  Ki Hwan Kim,et al.  Use of the hydrogen bond potential function in a comparative molecular field analysis (CoMFA) on a set of benzodiazepines , 1993, J. Comput. Aided Mol. Des..

[104]  Ki Hwan Kim,et al.  Comparison of Classical QSAR and Comparative Molecular Field Analysis: Toward Lateral Validations , 1995 .

[105]  S. Rault,et al.  Comparative molecular field analysis of CCK-A antagonists using field fit as alignment technique , 1993 .

[106]  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.

[107]  A. Debnath,et al.  Mechanistic interpretation of the genotoxicity of nitrofurans (antibacterial agents) using quantitative structure-activity relationships and comparative molecular field analysis. , 1993, Journal of medicinal chemistry.

[108]  Yvonne Connolly Martin.  Distance Comparisons: A New Strategy for Examining Three-Dimensional Structure—Activity Relationships , 1995 .

[109]  S. Cho,et al.  Antitumor agents. 163. Three-dimensional quantitative structure-activity relationship study of 4'-O-demethylepipodophyllotoxin analogs using the modified CoMFA/q2-GRS approach. , 1996, Journal of medicinal chemistry.

[110]  William J. Welsh,et al.  Enthalpies of sublimation and formation of polycyclic aromatic hydrocarbons (PAHs) derived from comparative molecular field analysis (CoMFA): Application of moment of inertia for molecular alignment , 1997 .

[111]  Romualdo Benigni,et al.  Analysis of Distance Matrices for Studying Data Structures and Separating, Classes , 1993 .

[112]  W. Steinmetz.  A CoMFA Model of Steric and Electronic Effects of Phosphorus Ligands , 1996 .

[113]  Kimito Funatsu,et al.  Quantitative Structure−Activity Relationships of the Synthetic Substrates for Elastase Enzyme Using Nonlinear Partial Least Squares Regression , 1996 .

[114]  E. Novellino,et al.  Use of the Hydrophobic Substituent Constant in a Comparative Molecular Field Analysis (CoMFA) on a Set of Anilides Inhibiting the Hill Reaction , 1993 .

[115]  A COMFA ANALYSIS OF SELECTED PHYSICAL PROPERTIES OF AMINO ACIDS IN WATER , 1995 .

[116]  J N Weinstein,et al.  Three-dimensional quantitative structure-activity relationship (QSAR) of HIV integrase inhibitors: a comparative molecular field analysis (CoMFA) study. , 1995, Journal of medicinal chemistry.

[117]  T. Fujita,et al.  Quantitative Structure-Activity Studies of Pyrethroids: 29. Comparative Molecular Field Analysis (Three-Dimensional) of the Knockdown Activity of Substituted Benzyl Chrysanthemates and Tetramethrin and Related Imido- and Lactam-N-carbinyl Esters , 1994 .

[118]  H. Weber,et al.  Experience with comparative molecular field analysis , 1993 .

[119]  Sorel Muresan,et al.  Van der Waals Intersection Envelope Volumes as a Possible Basis for Steric Interaction in CoMFA , 1996 .

[120]  D. Rogers,et al.  Receptor surface models. 2. Application to quantitative structure-activity relationships studies. , 1995, Journal of medicinal chemistry.

[121]  Carlo Scolastico,et al.  A 3D QSAR CoMFA study of non-peptide angiotensin II receptor antagonists , 1996, J. Comput. Aided Mol. Des..

[122]  Thomas G. Dietterich,et al.  Compass: A shape-based machine learning tool for drug design , 1994, J. Comput. Aided Mol. Des..

[123]  Ki Hwan Kim,et al.  Calculation of hydrophobic parameters directly from three-dimensional structures using comparative molecular field analysis , 1995, J. Comput. Aided Mol. Des..

[124]  S. Wold,et al.  A PLS kernel algorithm for data sets with many variables and few objects. Part II: Cross‐validation, missing data and examples , 1995 .

[125]  A. Chiriac,et al.  Minimum Steric Difference: The MTD Method for QSAR Studies , 1984 .

[126]  A M Davis,et al.  The use of the GRID program in the 3-D QSAR analysis of a series of calcium-channel agonists. , 1994, Journal of medicinal chemistry.

[127]  Svante Wold,et al.  D-Optimal Designs in QSAR , 1993 .

[128]  D. Walters,et al.  Genetically evolved receptor models: a computational approach to construction of receptor models. , 1994, Journal of medicinal chemistry.

[129]  Ronan Bureau,et al.  Conformational Analysis and 3D QSAR Study on Novel Partial Agonists of 5‐HT3 Receptors , 1996 .

[130]  3D-Quantitative Structure-Activity Relationships for Hydrophobic Interactions: Comparative Molecular Field Analysis (CoMFA) including Molecular Lipophilicity Potentials as Applied to the Glycine Conjugation of Aromatic as well as Aliphatic Carboxylic Acids , 1996 .

[131]  Patrick Gaillard,et al.  Molecular Lipophilicity Potential, a tool in 3D QSAR: Method and applications , 1994, J. Comput. Aided Mol. Des..

[132]  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.

[133]  Tudor I. Oprea,et al.  Three-dimensional QSAR of human immunodeficiency virus (I) protease inhibitors. 1. A CoMFA study employing experimentally-determined alignment rules. , 1993, Journal of medicinal chemistry.

[134]  Gerhard Klebe,et al.  Recommendations for CoMFA Studies and 3D QSAR Publications , 1994 .

[135]  A Tropsha,et al.  Structure-based alignment and comparative molecular field analysis of acetylcholinesterase inhibitors. , 1996, Journal of medicinal chemistry.

[136]  Svante Wold,et al.  Hierarchical multiblock PLS and PC models for easier model interpretation and as an alternative to variable selection , 1996 .

[137]  Maurizio Recanatini,et al.  Comparative molecular field analysis of non-steroidal aromatase inhibitors related to fadrozole , 1996, J. Comput. Aided Mol. Des..

[138]  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.

[139]  J. Regan,et al.  Three-dimensional quantitative structure-activity relationships of 5-HT receptor binding data for tetrahydropyridinylindole derivatives: a comparison of the Hansch and CoMFA methods. , 1993, Journal of medicinal chemistry.

[140]  George W. A. Milne,et al.  Comparative Molecular Field Analysis of Hydrophobicity Descriptors of Cytosine Nucleosides , 1995 .

[141]  Silvio Massa,et al.  Molecular modeling of azole antifungal agents active against Candida albicans. 1. A comparative molecular field analysis study. , 1996 .

[142]  A. Mai,et al.  Investigation on QSAR and binding mode of a new class of human rhinovirus-14 inhibitors by CoMFA and docking experiments. , 1996, Bioorganic & medicinal chemistry.

[143]  Han van de Waterbeemd,et al.  Multivariate data modeling of new steric, topological and CoMFA-derived substituent parameters , 1993 .

[144]  Chris L. Waller.  A Three-Dimensional Technique for the Calculation of Octanol-Water Partition Coefficients , 1994 .

[145]  Ki Hwan Kim.  Use of the hydrogen-bond potential function in comparative molecular field analysis (CoMFA): An extension of CoMFA , 1993 .

[146]  F. Gasparrini,et al.  Substituent effects on the enantioselective retention of anti-HIV 5-aryl-delta 2-1,2,4-oxadiazolines on R,R-DACH-DNB chiral stationary phase. , 1996, Chirality.

[147]  K. Neve,et al.  Comparative molecular field analysis-based prediction of drug affinities at recombinant D1A dopamine receptors. , 1996, Journal of medicinal chemistry.

[148]  A. Wozniak,et al.  Comparative molecular field analysis of in vitro growth inhibition of L1210 and HCT-8 cells by some pyrazoloacridines. , 1993, Journal of medicinal chemistry.

[149]  S. Rault,et al.  Comparative Molecular Field Analysis of Chlorophenols. application in Ecotoxicology , 1994 .

[150]  R. Cedergren,et al.  Using SAR and QSAR analysis to model the activity and structure of the quinolone-DNA complex. , 1996, Bioorganic & medicinal chemistry.

[151]  K. Sen,et al.  Molecular Similarity II , 1995 .

[152]  Alexis S. Ivanov,et al.  QSAR Analysis of Indole Analogues as Monoamine Oxidase Inhibitors , 1996, J. Chem. Inf. Comput. Sci..

[153]  Thierry Langer,et al.  Molecular Similarity Determination of Heteroaromatics Using CoMFA and Multivariate Data Analysis , 1994 .

[154]  Lemont B. Kier,et al.  E-state fields: Applications to 3D QSAR , 1996, J. Comput. Aided Mol. Des..

[155]  Julie C. Mitchell,et al.  Determination of receptor-bound drug conformations by QSAR using flexible fitting to derive a molecular similarity index , 1996, J. Comput. Aided Mol. Des..

[156]  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.

[157]  Ki Hwan Kim,et al.  Nonlinear dependence in comparative molecular field analysis , 1993, J. Comput. Aided Mol. Des..

[158]  K. H. Kim.  Description of the Reversed‐Phase High‐Performance Liquid Chromatography (RP‐HPLC) Capacity Factors and Octanol‐Water Partition Coefficients of 2‐Pyrazine and 2‐Pyridine Analogues Directly from the Three‐Dimensional Structures Using Comparative Molecular Field Analysis (CoMFA) Approach , 1995 .

[159]  Thierry Langer,et al.  Inhibitors of prolyl endopeptidase: Characterization of the pharmacophoric pattern using conformational analysis and 3D-QSAR , 1993, J. Comput. Aided Mol. Des..

[160]  E Novellino,et al.  Shape-dependent effects in a series of aromatic nitro compounds acting as mutagenic agents on S. typhimurium TA98. , 1995, SAR and QSAR in environmental research.

[161]  W J Dunn,et al.  Solution of the conformation and alignment tensors for the binding of trimethoprim and its analogs to dihydrofolate reductase: 3D-quantitative structure-activity relationship study using molecular shape analysis, 3-way partial least-squares regression, and 3-way factor analysis. , 1996, Journal of medicinal chemistry.

[162]  G R Marshall,et al.  3D-QSAR: a current perspective. , 1995, Trends in pharmacological sciences.

[163]  G. L. Grunewald,et al.  A COMPARATIVE MOLECULAR FIELD ANALYSIS DERIVED MODEL OF THE BINDING OF TAXOL ANALOGUES TO MICROTUBULES , 1994 .

[164]  R. Bro.  Multiway calibration. Multilinear PLS , 1996 .

[165]  S. Muresan,et al.  Comparative Structure-Affinity Relations by MTD for Binding of Cycloadenosine Monophosphate Derivatives to Protein Kinase Receptors , 1995 .

[166]  A. Hopfinger,et al.  QSAR and molecular shape analyses of three series of 1-(phenylcarbamoyl)-2-pyrazoline insecticides , 1994 .

[167]  Marina Cocchi,et al.  AMINO-ACIDS CHARACTERIZATION BY GRID AND MULTIVARIATE DATA-ANALYSIS , 1993 .