Computational Approaches to Lipophilicity: Methods and Applications

[1]  The average molecular electrostatic field as a QSAR descriptor: 5. Hydrophobicity indices for small molecules , 1993 .

[2]  Tudor I. Oprea,et al.  Theoretical and Practical Aspects of Three‐Dimensional Quantitative Structure‐Activity Relationships , 2007 .

[3]  D. Leahy,et al.  Intrinsic molecular volume as a measure of the cavity term in linear solvation energy relationships: octanol-water partition coefficients and aqueous solubilities. , 1986, Journal of pharmaceutical sciences.

[4]  K. H. Kim,et al.  3D-Quantitative Structure-Activity Relationships: Nonlinear Dependence Described Directly from 3D Structures Using a Comparative Molecular Field Analysis (CoMFA) Approach , 1992 .

[5]  C. Hansch,et al.  The effect of intramolecular bydrophobic bonding on partition coefficients , 1967 .

[6]  Rf Rekker,et al.  THE HYDROPHOBIC FRAGMENTAL CONSTANT; AN EXTENSION TO A 1000 DATA POINT SET , 1979 .

[7]  N. Bodor,et al.  Neural network studies: Part 3. Prediction of partition coefficients , 1994 .

[8]  C. Hansch,et al.  The linear free-energy relationship between partition coefficients and the binding and conformational perturbation of macromolecules by small organic compounds. , 1968, Biochemistry.

[9]  G. Chang,et al.  An internal-coordinate Monte Carlo method for searching conformational space , 1989 .

[10]  G. Veith,et al.  Relationships between descriptors for hydrophobicity and soft electrophilicity in predicting toxicity. , 1993, SAR and QSAR in environmental research.

[11]  J. Dorsey,et al.  Accurate determination of log k'w in reversed-phase liquid chromatography. Implications for quantitative structure-retention relationships. , 1993, Journal of chromatography.

[12]  A. Ghose,et al.  Atomic Physicochemical Parameters for Three‐Dimensional Structure‐Directed Quantitative Structure‐Activity Relationships I. Partition Coefficients as a Measure of Hydrophobicity , 1986 .

[13]  T. Takagi,et al.  The Energy Aspect of Oil/Water Partition and Its Application to the Analysis of Quantitative Structure-Activity Relationships. Aliphatic Alcohols in the Liposome/Water Partition System , 1991 .

[14]  H. Weber,et al.  Crystal and molecular structure of an iodo-derivative of the cyclic undecapeptide cyclosporin A. , 1976, Helvetica chimica acta.

[15]  H. Villar,et al.  Atom based parametrization for a conformationally dependent hydrophobic index , 1991 .

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

[17]  Michael L. Connolly,et al.  Computation of molecular volume , 1985 .

[18]  John Bradshaw,et al.  Rationalisations among Heterocyclic Partition Coefficients. Part 3: π-Excessive Heterocycles. Some Comments on the CLOGP Algorithm , 1989 .

[19]  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.

[20]  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 .

[21]  Han van de Waterbeemd,et al.  Structural effects in the lipophilicity of di- and polysubstituted benzenes as measured by reversed-phase high-performance liquid chromatography , 1987 .

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

[23]  Alex Avdeef,et al.  pH‐Metric log P. Part 1. Difference Plots for Determining Ion‐Pair Octanol‐Water Partition Coefficients of Multiprotic Substances , 1992 .

[24]  G E Kellogg,et al.  KEY, LOCK, and LOCKSMITH: complementary hydropathic map predictions of drug structure from a known receptor-receptor structure from known drugs. , 1992, Journal of molecular graphics.

[25]  A computer-assisted method for estimation of the partition coefficient. Monte Carlo simulations of the chloroform/water log P for methylamine, methanol, and acetonitrile , 1991 .

[26]  Thermochemical aspects of partition of methyl-and halogen-substituted alcohols in 1-octanol/water and a novel regression analysis of alcohol toxicities , 1991 .

[27]  A. Ghose,et al.  Atomic physicochemical parameters for three dimensional structure directed quantitative structure‐activity relationships III: Modeling hydrophobic interactions , 1988 .

[28]  Gilles Klopman,et al.  A computer automated structure evaluation (CASE) approach to calculation of partition coefficient , 1991 .

[29]  Shuichi Hirono,et al.  Estimation of hydrophobicity based on the solvent-accessible surface area of molecules , 1985 .

[30]  G. Klopman.  Artificial intelligence approach to structure-activity studies. Computer automated structure evaluation of biological activity of organic molecules , 1985 .

[31]  P. Carrupt,et al.  Physicochemical and Structural Properties of Non-Steroidal Anti-inflammatory Oxicams , 1993 .

[32]  蒋锡夔.  Hydrophobic-lipophilic interactions: Aggregation and self- coiling of organic molecules , 1988 .

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

[34]  Toshio Fujita,et al.  The Correlation of Biological Activity of Plant Growth Regulators and Chloromycetin Derivatives with Hammett Constants and Partition Coefficients , 1963 .

[35]  B. Testa,et al.  X-ray crystal structure, partitioning behavior, and molecular modeling study of piracetam-type nootropics: insights into the pharmacophore. , 1995, Journal of medicinal chemistry.

[36]  Robert B. Hermann,et al.  Calculation of hydrophobic interactions from molecular dynamics, surface areas, and experimental hydrocarbon solubilities , 1993, J. Comput. Chem..

[37]  R. Mannhold,et al.  Comparative evaluation of the predictive power of calculation procedures for molecular lipophilicity. , 1995, Journal of pharmaceutical sciences.

[38]  Stephen W. Fesik,et al.  Lithium chloride perturbation of cis-trans peptide bond equilibria: effect on conformational equilibria in cyclosporin A and on time-dependent inhibition of cyclophilin , 1992 .

[39]  D. Rich,et al.  Peptidomimetics derived from natural products , 1993, Medicinal research reviews.

[40]  Jean-Michel Cense,et al.  Neural networks prediction of partition coefficients , 1994 .

[41]  B. Testa,et al.  Measurement of partition coefficients by various centrifugal partition chromatographic techniques : A comparative evaluation , 1991 .

[42]  T. Yamazaki,et al.  Conformational Requirements for Sweet‐Tasting Peptides and Peptidomimetics , 1994 .

[43]  J. Gasteiger,et al.  ITERATIVE PARTIAL EQUALIZATION OF ORBITAL ELECTRONEGATIVITY – A RAPID ACCESS TO ATOMIC CHARGES , 1980 .

[44]  Stephen W. Fesik,et al.  A model of the cyclophilin/cyclosporin A (CSA) complex from NMR and X-ray data suggests that CSA binds as a transition-state analog , 1992 .

[45]  William J. Dunn,et al.  The Relationship Between Chemical Structure and the Logarithm of the Partition Coefficient , 1988 .

[46]  Albert J. Leo,et al.  [25] Hydrophobic parameter: Measurement and calculation , 1991 .

[47]  S. Hirono,et al.  Simple Method of Calculating Octanol/Water Partition Coefficient. , 1992 .

[48]  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.

[49]  An analysis of the lipophilicity of furazan and furoxan derivatives using the CLOGP algorithm , 1992 .

[50]  S. Hirono,et al.  Comparison of Reliability of log P Values for Drugs Calculated by Several Methods , 1994 .

[51]  H. Meyer.  Zur Theorie der Alkoholnarkose , 1899, Archiv für experimentelle Pathologie und Pharmakologie.

[52]  Ken Fujimori,et al.  Chemiluminescence of Cipridina luciferin analogues. Part 2. Kinetic studies on the reaction of 2-methyl-6-phenylimidazo[1,2-a]pyrazin-3(7H)-one (CLA) with superoxide: hydroperoxyl radical is an actual active species used to initiate the reaction , 1995 .

[53]  H. Kubinyi.  QSAR: Hansch Analysis and Related Approaches: Kubinyi/QSAR , 1993 .

[54]  A. Leo,et al.  Some advantages of calculating octanol-water partition coefficients. , 1987, Journal of pharmaceutical sciences.

[55]  W. Soudijn,et al.  A series of N4-imidoethyl derivatives of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine as 5-HT1A receptor ligands: synthesis and structure-affinity relationships. , 1995, Journal of medicinal chemistry.

[56]  Arup K. Ghose,et al.  Atomic physicochemical 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 , 1989, J. Chem. Inf. Comput. Sci..

[57]  A. Leo,et al.  Extension of the fragment method to calculate amino acid zwitterion and side chain partition coefficients , 1987, Proteins.

[58]  Peter Politzer,et al.  Octanol/water partition coefficients expressed in terms of solute molecular surface areas and electrostatic potentials , 1993 .

[59]  Jürgen Brickmann,et al.  A new approach to analysis and display of local lipophilicity/hydrophilicity mapped on molecular surfaces , 1993, J. Comput. Aided Mol. Des..

[60]  B Testa,et al.  The concept of molecular structure in structure–activity relationship studies and drug design , 1991, Medicinal research reviews.

[61]  Patrick Gaillard,et al.  The conformation-dependent lipophilicity of morphine glucuronides as calculated from their molecular lipophilicity potential , 1994 .

[62]  P. Carrupt,et al.  Effects of solvation on the ionization and conformation of raclopride and other antidopaminergic 6-methoxysalicylamides: insight into the pharmacophore , 1993 .

[63]  R. M. Muir,et al.  Correlation of Biological Activity of Phenoxyacetic Acids with Hammett Substituent Constants and Partition Coefficients , 1962, Nature.

[64]  H. Girault,et al.  Mechanism of transfer of a basic drug across the water 1,2-dichloroethane interface: The case of quinidine , 1996 .

[65]  J. Murray,et al.  Partition coefficients of nitroaromatics expressed in terms of their molecular surface areas and electrostatic potentials , 1993 .

[66]  Horst Kessler,et al.  Peptide conformations. Part 30. Assignment of the 1H‐, 13C‐, and 15N‐NMR spectra of cyclosporin A in CDCl3 and C6D6 by a combination of homo‐ and heteronuclear two‐dimensional techniques , 1985 .

[67]  Peter Politzer,et al.  Correlations between molecular electrostatic potentials and some experimentally-based indices of reactivity , 1992 .

[68]  N. Richards,et al.  Empirical methods for computing molecular partition coefficients. I. Upon the need to model the specific hydration of polar groups in fragment‐based approaches , 1991 .

[69]  S. Neya,et al.  Partition coefficients of aliphatic ethers-molecular surface area approach , 1985 .

[70]  Gilles Klopman,et al.  Simple method of computing the partition coefficient , 1985 .

[71]  Albert J. Leo,et al.  The octanol–water partition coefficient of aromatic solutes: the effect of electronic interactions, alkyl chains, hydrogen bonds, and ortho-substitution , 1983 .

[72]  Hydrophobicity of N‐Acetyl‐Di‐ and Tripeptide Amides Having Unionizable Side Chains and Correlation with Substituent and Structural Parameters , 1990 .

[73]  Andrew R. Leach.  An Algorithm To Directly Identify a Molecule's "Most Different" Conformations , 1994, J. Chem. Inf. Comput. Sci..

[74]  J. Murray,et al.  Molecular surface electrostatic potentials and local ionization energies of Group V–VII hydrides and their anions: Relationships for aqueous and gas-phase acidities , 1993 .

[75]  M. Hu,et al.  Cyclosporin analogs modified in the 3,7,8-positions: substituent effects on peptidylprolyl isomerase inhibition and immunosuppressive activity are nonadditive. , 1995, Journal of medicinal chemistry.

[76]  B. Testa,et al.  The development of a hydration factor ω and its relation to correction terms in current hydrophobic fragmental systems , 1983 .

[77]  J. Mørland,et al.  Distribution of morphine 6-glucuronide and morphine across the blood-brain barrier in awake, freely moving rats investigated by in vivo microdialysis sampling. , 1995, The Journal of pharmacology and experimental therapeutics.

[78]  T. Fujita,et al.  Hydrophobicity of Di‐ and Tripeptides Having Unionizable Side Chains and Correlation with Substituent and Structural Parameters , 1989 .

[79]  G. Klopman,et al.  Solvatons. II. Aqueous dissociation of hydrides in the MINDOS approximation , 1980 .

[80]  Charles H. Reynolds,et al.  Estimating Lipophilicity Using the GB/SA Continuum Solvation Model: A Direct Method for Computing Partition Coefficients , 1995, J. Chem. Inf. Comput. Sci..

[81]  T. Fujita.  Substituent Effects in the Partition Coefficient of Disubstituted Benzenes: Bidirectional Hammett‐Type Relationships , 2007 .

[82]  A. Evans,et al.  The Disposition of Morphine and Its Metabolites in the In‐situ Rat Isolated Perfused Liver , 1995, The Journal of pharmacy and pharmacology.

[83]  Patrick Camilleri,et al.  A surface area approach to determination of partition coefficients , 1988 .

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

[85]  W. C. Still,et al.  Semianalytical treatment of solvation for molecular mechanics and dynamics , 1990 .

[86]  William L. Jorgensen,et al.  Relative partition coefficients for organic solutes from fluid simulations , 1990 .

[87]  Hiroshi Terada,et al.  Determination of Log Poct by High‐Performance Liquid Chromatography, and its Application in the Study of Quantitative Structure‐Activity Relationships , 1986 .

[88]  James B. Dunbar,et al.  Enhancing the diversity of a corporate database using chemical database clustering and analysis , 1995, J. Comput. Aided Mol. Des..

[89]  N el Tayar,et al.  Morphine 6-glucuronide and morphine 3-glucuronide as molecular chameleons with unexpected lipophilicity. , 1991, Journal of medicinal chemistry.

[90]  Glen Eugene Kellogg,et al.  The effect of physical organic properties on hydrophobic fields , 1994, J. Comput. Aided Mol. Des..

[91]  E. Lesellier,et al.  General view of molecular interaction mechanisms in reversed-phase liquid chromatography , 1993 .

[92]  B. Testa,et al.  Determination of Lipophilicity and Hydrogen‐bond Donor Acidity of Bioactive Sulphonyl‐containing Compounds by Reversed‐phase HPLC and Centrifugal Partition Chromatography and their Application to Structure‐activity Relations , 1991, The Journal of pharmacy and pharmacology.

[93]  Michael H. Abraham,et al.  Linear solvation energy relations , 1985 .

[94]  A. R. Leach,et al.  The treatment of conformationally flexible molecules in similarity and complementarity searching , 1995 .

[95]  P. Carrupt,et al.  Structural Properties Governing Retention Mechanisms on RP-HPLC Stationary Phases Used for Lipophilicity Measurements , 1995 .

[96]  S H Unger,et al.  "Aromatic" substituent constants for structure-activity correlations. , 1973, Journal of medicinal chemistry.

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

[98]  N. Bodor,et al.  A new method for the estimation of partition coefficient , 1989 .

[99]  N el Tayar,et al.  Partitioning of solutes in different solvent systems: the contribution of hydrogen-bonding capacity and polarity. , 1991, Journal of pharmaceutical sciences.

[100]  Bernard Testa,et al.  Polar intermolecular interactions encoded in partition coefficients: an indirect estimation of hydrogen-bond parameters of polyfunctional solutes , 1992 .

[101]  W J Dunn,et al.  The role of solvent-accessible surface area in determining partition coefficients. , 1987, Journal of medicinal chemistry.

[102]  D. Minick,et al.  Measurement of lipophilicity by high performance liquid chromatography comparison with calculated lipophilicity values , 1987 .

[103]  Yoshihiro Kudo,et al.  Automatic log P estimation based on combined additive modeling methods , 1990, J. Comput. Aided Mol. Des..

[104]  Wei-Qiang Fan,et al.  The effect of hydrophobic-lipophilic interactions on chemical reactivity 1: New evidence for intermolecular aggregation and self-coiling , 1984 .

[105]  David Weininger,et al.  SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules , 1988, J. Chem. Inf. Comput. Sci..

[106]  Thierry Convard,et al.  SmilogP: A Program for a Fast Evaluation of Theoretical Log P from the Smiles Code of a Molecule , 1994 .

[107]  J. Murray,et al.  Surface local ionization energies and electrostatic potentials of the conjugate bases of a series of cyclic hydrocarbons in relation to their aqueous acidities , 1991 .

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

[109]  N. L. Allinger,et al.  A molecular mechanics treatment of the anomeric effect , 1984 .

[110]  J. Dearden,et al.  Partitioning and lipophilicity in quantitative structure-activity relationships. , 1985, Environmental health perspectives.

[111]  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..

[112]  J. Fauchère,et al.  Estimating and representing hydrophobicity potential , 1988 .

[113]  P. Carrupt,et al.  8-Substituted Xanthines As Phosphodiesterase Inhibitors - Conformation-Dependent Lipophilicity and Structure-Activity-Relationships , 1989 .

[114]  C. Hansch,et al.  A NEW SUBSTITUENT CONSTANT, PI, DERIVED FROM PARTITION COEFFICIENTS , 1964 .

[115]  R. Taft,et al.  Solubility properties in biological media 9: prediction of solubility and partition of organic nonelectrolytes in blood and tissues from solvatochromic parameters. , 1987, Journal of pharmaceutical sciences.

[116]  P. Carrupt,et al.  Structure-Lipophilicity and Structure-Polarity Relationships of Amino-Acids and Peptides , 1995 .

[117]  N. Bodor,et al.  An extended version of a novel method for the estimation of partition coefficients. , 1992, Journal of pharmaceutical sciences.

[118]  F. Regnier,et al.  Stoichiometric displacement of solvent by non-polar solutes in reversed-phase liquid chromatography. , 1985, Journal of chromatography.

[119]  The Partition Coefficient of Protonated Antihistamines. Its calculation and interpretation in terms of hydrophobic fragmental constants , 1978 .

[120]  T Fujita,et al.  Quantitative analyses of hydrophobicity of di- to pentapeptides having un-ionizable side chains with substituent and structural parameters. , 1992, Journal of pharmaceutical sciences.

[121]  N. Richards,et al.  Empirical methods for computing molecular partition coefficients. II: Inclusion of conformational flexibility within fragment-based approaches , 1992 .

[122]  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..

[123]  C. Hansch,et al.  Selection of a reference partitioning system for drug design work. , 1975, Journal of pharmaceutical sciences.

[124]  Glen Eugene Kellogg,et al.  HINT: A new method of empirical hydrophobic field calculation for CoMFA , 1991, J. Comput. Aided Mol. Des..

[125]  G. Klopman.  MULTICASE 1. A Hierarchical Computer Automated Structure Evaluation Program , 1992 .

[126]  A. Leo.  CALCULATING LOG POCT FROM STRUCTURES , 1993 .

[127]  Y Sasaki,et al.  Prediction of octanol/water partition coefficients using parameters derived from molecular structures. , 1991, Journal of pharmacobio-dynamics.

[128]  A. Leo,et al.  Partition coefficients and their uses , 1971 .

[129]  Jean-Pierre Dubost,et al.  Une nouvelle approche des relations structure-activité: le «potentiel de lipophilie moléculaire» , 1986 .

[130]  Joop L. M. Hermens,et al.  Relationships Between Octanol/Water Partition Coefficients and Total Molecular Surface Area and Total Molecular Volume of Hydrophobic Organic Chemicals , 1990 .

[131]  T W Schultz,et al.  Quantitative relationships of structure-activity and volume fraction for selected nonpolar and polar narcotic chemicals. , 1993, SAR and QSAR in environmental research.

[132]  I. Prakash,et al.  In the search for new anticancer drugs. XXIV: Synthesis and anticancer activity of amino acids and dipeptides containing the 2-chloroethyl- and [N'-(2-chloroethyl)-N'-nitroso]-aminocarbonyl groups. , 1993, Journal of pharmaceutical sciences.

[133]  Qian Liu,et al.  High Correlation between Hydrophobic Free Energy and Molecular Surface Area Characterized by Electrostatic Potential. , 1991 .

[134]  William J. Dunn,et al.  Relative log P and solution structure for small organic solutes in the chloroform/water system using monte carlo methods , 1992 .

[135]  H. Waterbeemd,et al.  Lipophilicity of amino acids , 1994, Amino Acids.

[136]  H. Fujiwara,et al.  Energy aspects of oil/water partition leading to the novel hydrophobic parameters for the analysis of quantitative structure-activity relationships. , 1992, Journal of medicinal chemistry.

[137]  Gilles Klopman,et al.  Calculation of partition coefficients by the charge density method , 1981 .

[138]  Shaomeng Wang,et al.  Computer Automated log P Calculations Based on an Extended Group Contribution Approach , 1994, J. Chem. Inf. Comput. Sci..

[139]  Martin Saunders,et al.  Conformations of cycloheptadecane. A comparison of methods for conformational searching , 1990 .

[140]  The Energy Aspects of Oil/Water Partition. Proposition of Novel Hydrophobia Parameters for the Treatment of Quantitative Structure-Activity Relationships , 1992 .

[141]  C. Mignat,et al.  Plasma and Cerebrospinal Fluid Concentrations of Morphine and Morphine Glucuronides in Rabbits Receiving Single and Repeated Doses of Morphine , 1995, The Journal of pharmacy and pharmacology.

[142]  Raimund Mannhold,et al.  On the Reliability of Calculated Log P-values: Rekker, Hansch/Leo and Suzuki Approach , 1993 .

[143]  W J Dunn,et al.  Linear relationships between lipophilic character and biological activity of drugs. , 1972, Journal of pharmaceutical sciences.

[144]  N el Tayar,et al.  Solvent-dependent conformation and hydrogen-bonding capacity of cyclosporin A: evidence from partition coefficients and molecular dynamics simulations. , 1993, Journal of medicinal chemistry.

[145]  A. Avdeef,et al.  pH-metric log P. II: Refinement of partition coefficients and ionization constants of multiprotic substances. , 1993, Journal of pharmaceutical sciences.

[146]  Bernard Testa,et al.  Solute water interactions in the organic-phase of a biphasic system.2. effects of organic-phase and temperature on the water-dragging effect , 1994 .

[147]  S. Ranganathan,et al.  Correlations between the solvent hydrogen bond acceptor parameter β and the calculated molecular electrostatic potential , 1991 .

[148]  Bernard Testa,et al.  Structure–lipophilicity relationships of zwitterionic amino acids , 1991 .

[149]  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.

[150]  R. Armstrong,et al.  Defect-Enhanced Structural Relaxation Mechanism for the Evolution of Hot Spots in Rapidly Compressed Crystals , 1994 .

[151]  Armin Widmer,et al.  Peptide conformations. Part 31. The conformation of cyclosporin a in the crystal and in solution , 1985 .

[152]  B Testa,et al.  Esters of L‐Dopa: Structure‐hydrolysis Relationships and Ability to Induce Circling Behaviour in an Experimental Model of Hemiparkinsonism , 1995, The Journal of pharmacy and pharmacology.

[153]  A. Hopfinger,et al.  Application of SCAP to drug design. 1. Prediction of octanol-water partition coefficients using solvent-dependent conformational analyses. , 1976, Journal of medicinal chemistry.

[154]  R. Austin,et al.  Partitioning of ionizing molecules between aqueous buffers and phospholipid vesicles. , 1995, Journal of pharmaceutical sciences.

[155]  T W Schultz,et al.  Quantitative structure-activity study of the toxicity of benzonitriles to the ciliate Tetrahymena pyriformis. , 1995, SAR and QSAR in environmental research.

[156]  K Wüthrich,et al.  The NMR structure of cyclosporin A bound to cyclophilin in aqueous solution. , 1991, Biochemistry.

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

[158]  M. Plotkine,et al.  Analgesic response and plasma and brain extracellular fluid pharmacokinetics of morphine and morphine-6-beta-D-glucuronide in the rat. , 1995, The Journal of pharmacology and experimental therapeutics.

[159]  G. Olsen,et al.  Morphine-6-beta-D-glucuronide respiratory pharmacodynamics in the neonatal guinea pig. , 1994, The Journal of pharmacology and experimental therapeutics.

[160]  Ettore Novellino,et al.  Approaches to Three‐Dimensional Quantitative Structure‐Activity Relationships , 2007 .

[161]  T. Fujita,et al.  The steric effect of ortho substituents on the acidic hydrolysis of benzamides , 1989 .

[162]  P. Carrupt,et al.  Electronic and Conformational Effects on the Lipophilicity of Isomers and Analogs of the Neurotoxin 1‐Methyl‐4‐phenylpyridinium (MPP+) , 1991 .

[163]  A. Gavezzotti,et al.  The calculation of molecular volumes and the use of volume analysis in the investigation of structured media and of solid-state organic reactivity , 1983 .

[164]  F H Clarke,et al.  Ionization constants by curve fitting: determination of partition and distribution coefficients of acids and bases and their ions. , 1987, Journal of pharmaceutical sciences.

[165]  Albert J. Leo,et al.  Critique of Recent Comparison of log P Calciulation Methods , 1995 .

[166]  T Fujita,et al.  Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. , 1994, Journal of pharmaceutical sciences.

[167]  W. Richards,et al.  Free Energy Calculations of Pharmaceutically Important Properties , 1990 .

[168]  Michael H. Abraham,et al.  Linear solvation energy relationships. 23. A comprehensive collection of the solvatochromic parameters, .pi.*, .alpha., and .beta., and some methods for simplifying the generalized solvatochromic equation , 1983 .

[169]  D. Leahy,et al.  Partition and distribution coefficients of solutes and drugs in brush border membrane vesicles. , 1993, Biochemical pharmacology.

[170]  Yadu B. Tewari,et al.  Aqueous solubility and octanol/water partition coefficient of organic compounds at 25.0.degree.C , 1982 .

[171]  M. MayerJ,et al.  プロトン化アリールアルキルアミン類のlogPおよび見かけのlogPのずれ | 文献情報 | J-GLOBAL 科学技術総合リンクセンター , 1982 .

[172]  P. Furet,et al.  3D molecular lipophilicity potential profiles: a new tool in molecular modeling , 1988 .

[173]  U. Singh,et al.  A NEW FORCE FIELD FOR MOLECULAR MECHANICAL SIMULATION OF NUCLEIC ACIDS AND PROTEINS , 1984 .

[174]  Bernard Testa,et al.  Solute water interactions in the organic-phase of a biphasic system.1. Structural influence of organic solutes on the water-dragging effect , 1993 .

[175]  Peter A. Kollman,et al.  Investigation of Structure, Dynamics, and Solvation in 1-Octanol and Its Water-Saturated Solution: Molecular Dynamics and Free-Energy Perturbation Studies , 1995 .

[176]  Nicholas Bodor,et al.  Predicting partition coefficients for isomeric diastereoisomers of some tripeptide analogs , 1991 .