Computational approaches to determine drug solubility.

[1]  C. Hansch,et al.  Linear free-energy relationship between partition coefficients and the aqueous solubility of organic liquids , 1968 .

[2]  M. Ponec,et al.  Glucocorticoids: binding affinity and lipophilicity. , 1986, Journal of pharmaceutical sciences.

[3]  P. Isnard,et al.  Aqueous solubility and n-octanol/water partition coefficient correlations , 1989 .

[4]  David J.W. Grant,et al.  Solubility behavior of organic compounds , 1990 .

[5]  Aalt Bast,et al.  Comprehensive medicinal chemistry , 1991 .

[6]  J. F. Liebman,et al.  ESTIMATING ENTROPIES AND ENTHALPIES OF FUSION OF ORGANIC COMPOUNDS , 1991 .

[7]  A. Avdeef,et al.  pH-metric log P. 4. Comparison of partition coefficients determined by HPLC and potentiometric methods to literature values. , 1994, Journal of pharmaceutical sciences.

[8]  Lemont B. Kier,et al.  A Cellular Automata Model of an Aqueous Solution , 1994, J. Chem. Inf. Comput. Sci..

[9]  F. Lombardo,et al.  Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings , 1997 .

[10]  Hydrolipophilic anomalies of some guanine derivatives , 1997 .

[11]  Alex Avdeef,et al.  pH‐metric Solubility. 1. Solubility‐pH Profiles from Bjerrum Plots. Gibbs Buffer and pKa in the Solid State , 1998 .

[12]  J. Massagué TGF-beta signal transduction. , 1998, Annual review of biochemistry.

[13]  H Lennernäs,et al.  Correlation of human jejunal permeability (in vivo) of drugs with experimentally and theoretically derived parameters. A multivariate data analysis approach. , 1998, Journal of medicinal chemistry.

[14]  Yilin Wang,et al.  QSPR Studies on Vapor Pressure, Aqueous Solubility, and the Prediction of Water-Air Partition Coefficients , 1998, J. Chem. Inf. Comput. Sci..

[15]  M. Abraham,et al.  The correlation and prediction of the solubility of compounds in water using an amended solvation energy relationship. , 1999, Journal of pharmaceutical sciences.

[16]  H. Girault,et al.  Structure-Lipophilicity Relationships of Neutral and Protonated β-Blockers, Part I, Intra- and Intermolecular Effects in Isotropic Solvent Systems , 1999 .

[17]  P. Selzer,et al.  Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties. , 2000, Journal of medicinal chemistry.

[18]  Jarmo Huuskonen,et al.  Estimation of Aqueous Solubility for a Diverse Set of Organic Compounds Based on Molecular Topology , 2000, J. Chem. Inf. Comput. Sci..

[19]  F. Lombardo,et al.  ElogPoct: a tool for lipophilicity determination in drug discovery. , 2000, Journal of medicinal chemistry.

[20]  W L Jorgensen,et al.  Prediction of drug solubility from Monte Carlo simulations. , 2000, Bioorganic & medicinal chemistry letters.

[21]  Alex Avdeef,et al.  Physicochemical Profiling (Solubility, Permeability and Charge State) , 2001 .

[22]  A. Avdeef,et al.  pH-metric solubility. 3. Dissolution titration template method for solubility determination. , 2001, European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences.

[23]  Hao Zhu,et al.  Estimation of the Aqueous Solubility of Organic Molecules by the Group Contribution Approach , 2001, J. Chem. Inf. Comput. Sci..

[24]  Igor V. Tetko,et al.  Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices , 2001, J. Chem. Inf. Comput. Sci..

[25]  S. Yalkowsky,et al.  Estimation of the aqueous solubility I: application to organic nonelectrolytes. , 2001, Journal of pharmaceutical sciences.

[26]  James W. McFarland,et al.  Estimating the Water Solubilities of Crystalline Compounds from Their Chemical Structures Alone , 2001, J. Chem. Inf. Comput. Sci..

[27]  L. Takahashi,et al.  Comparison of chromatographic and spectroscopic methods used to rank compounds for aqueous solubility. , 2001, Journal of pharmaceutical sciences.

[28]  Neera Jain,et al.  Prediction of Aqueous Solubility of Organic Compounds by the General Solubility Equation (GSE) , 2001, J. Chem. Inf. Comput. Sci..

[29]  Thorsten Bürger,et al.  Prediction of aqueous solubility of drugs and pesticides with COSMO‐RS , 2002, J. Comput. Chem..

[30]  Alex Avdeef,et al.  Absorption and drug development , 2003 .

[31]  Gerd Folkers,et al.  Tautomerism in Computer‐Aided Drug Design , 2003, Journal of receptor and signal transduction research.

[32]  Peter Lind,et al.  Support Vector Machines for the Estimation of Aqueous Solubility , 2003, J. Chem. Inf. Comput. Sci..

[33]  Andreas Zell,et al.  Prediction of Aqueous Solubility and Partition Coefficient Optimized by a Genetic Algorithm Based Descriptor Selection Method , 2003, J. Chem. Inf. Comput. Sci..

[34]  Christel A. S. Bergström,et al.  Absorption classification of oral drugs based on molecular surface properties. , 2003, Journal of medicinal chemistry.

[35]  Christel A. S. Bergström,et al.  Accuracy of calculated pH-dependent aqueous drug solubility. , 2004, European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences.

[36]  Ulf Norinder,et al.  Experimental and Computational Screening Models for Prediction of Aqueous Drug Solubility , 2002, Pharmaceutical Research.

[37]  Alex Avdeef,et al.  pH-Metric Solubility. 2: Correlation Between the Acid-Base Titration and the Saturation Shake-Flask Solubility-pH Methods , 2004, Pharmaceutical Research.

[38]  T. Wiedmann,et al.  Solubilization of Drugs by Physiological Mixtures of Bile Salts , 2002, Pharmaceutical Research.

[39]  Andreas Klamt,et al.  COSMOfrag: A Novel Tool for High-Throughput ADME Property Prediction and Similarity Screening Based on Quantum Chemistry , 2005, J. Chem. Inf. Model..

[40]  B. Faller,et al.  High-throughput lipophilicity measurement with immobilized artificial membranes. , 2005, Journal of medicinal chemistry.

[41]  J. Delaney Predicting aqueous solubility from structure. , 2005, Drug discovery today.

[42]  Christel A. S. Bergström,et al.  Computational models to predict aqueous drug solubility, permeability and intestinal absorption , 2005, Expert opinion on drug metabolism & toxicology.

[43]  A. Glomme,et al.  Comparison of a miniaturized shake-flask solubility method with automated potentiometric acid/base titrations and calculated solubilities. , 2005, Journal of pharmaceutical sciences.

[44]  M. Kansy,et al.  Solubility-Excipient Classification Gradient Maps , 2007, Pharmaceutical Research.

[45]  I. Tetko,et al.  In silico approaches to prediction of aqueous and DMSO solubility of drug-like compounds: trends, problems and solutions. , 2006, Current medicinal chemistry.

[46]  High‐Throughput Artificial Membrane Permeability Studies in Early Lead Discovery and Development , 2007 .

[47]  A. Avdeef,et al.  Dissolution and Solubility , 2007 .

[48]  U. Norinder,et al.  In Silico Predictions of Solubility , 2007 .