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Modeling lipophilicity from the distribution of electrostatic potential on a molecular surface
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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An Examination of Linear Solvation Energy Relationships
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ChemInform Abstract: Linear Solvation Energy Relationships. Local Empirical Rules ‐ or Fundamental Laws of Chemistry? A Reply to the Chemometricians.
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Calculation of partition coefficients by the charge density method
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Simple method of computing the partition coefficient
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Atomic Physicochemical Parameters for Three‐Dimensional Structure‐Directed Quantitative Structure‐Activity Relationships I. Partition Coefficients as a Measure of Hydrophobicity
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Electrostatic interaction of a solute with a continuum. Improved description of the cavity and of the surface cavity bound charge distribution.
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Atomic physicochemical parameters for three dimensional structure directed quantitative structure‐activity relationships III: Modeling hydrophobic interactions
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Atom based parametrization for a conformationally dependent hydrophobic index
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Assessment of methods used for predicting lipophilicity: Application to nucleosides and nucleoside bases
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An Extended Version of a Novel Method for the Estimation of Partition Coefficients
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Surface electrostatic potentials of halogenated methanes as indicators of directional intermolecular interactions
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Chemical Applications of Atomic and Molecular Electrostatic Potentials
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A new approach to analysis and display of local lipophilicity/hydrophilicity mapped on molecular surfaces
inferredcites →https://doi.org/10.1016/0166-1280(94)80117-7openalex-snapshot
Statistically-based interaction indices derived from molecular surface electrostatic potentials: a general interaction properties function (GIPF)
inferredcites →https://doi.org/10.1016/0263-7855(90)80056-lopenalex-snapshot
Lipophilicity force field profile: An expressive visualization of the lipophilicity molecular potential gradient
inferredcites →https://doi.org/10.1016/0263-7855(94)00017-mopenalex-snapshot
Interrelation between electrostatic and lipophilicity potentials on molecular surfaces
inferredcites →https://doi.org/10.1016/b978-0-12-391927-4.10024-6openalex-snapshot
Intermolecular and Surface Forces
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Intermolecular and Surface Forces
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Some Factors in the Interpretation of Protein Denaturation
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Estimating and representing hydrophobicity potential
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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
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Partition coefficients and their uses
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Relationships between computed molecular properties and solute-solvent interactions in supercritical solutions
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Relationships of critical constants and boiling points to computed molecular surface properties
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Partition coefficients of nitroaromatics expressed in terms of their molecular surface areas and electrostatic potentials
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Investigation of relationships between solute molecule surface electrostatic potentials and solubilities in supercritical fluids
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Linear solvation energy relationship. 46. An improved equation for correlation and prediction of octanol/water partition coefficients of organic nonelectrolytes (including strong hydrogen bond donor solutes)
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A New Solvent Model for Hydrophobic Association in Water I. Thermodynamics
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A new method for the estimation of partition coefficient
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The calculation of molecular volumes and the use of volume analysis in the investigation of structured media and of solid-state organic reactivity
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An extension of the f-fragment method for the calculation of hydrophobic constants (log P) of conformationally defined systems
inferredcites →https://doi.org/10.1021/jo00077a028openalex-snapshot
Octanol/water partition coefficients expressed in terms of solute molecular surface areas and electrostatic potentials
inferredcites →https://doi.org/10.1021/ma00241a004openalex-snapshot
Computed conformational states of the 20 naturally occurring amino acid residues and of the prototype residue α-aminobutyric acid
inferredcites →https://doi.org/10.1038/319199a0openalex-snapshot
Solvation energy in protein folding and binding
inferredcites →https://doi.org/10.1039/cs9932200073openalex-snapshot
Scales of solute hydrogen-bonding: their construction and application to physicochemical and biochemical processes
inferredcites →https://doi.org/10.1063/1.1732473openalex-snapshot
Structure of Water and Hydrophobic Bonding in Proteins. II. Model for the Thermodynamic Properties of Aqueous Solutions of Hydrocarbons
inferredcites →https://doi.org/10.1063/1.467367openalex-snapshot
Monte Carlo simulations of hydrophobic interactions: A test particle approach
inferredcites →https://doi.org/10.1073/pnas.84.10.3086openalex-snapshot
Accessible surface areas as a measure of the thermodynamic parameters of hydration of peptides.
inferredcites →https://doi.org/10.1080/00268979200101561openalex-snapshot
Quantitative determination of the total local polarity (charge separation) in molecules
inferredcites →https://doi.org/10.1107/s0021889883010985openalex-snapshot
Analytical molecular surface calculation
inferredcites →https://doi.org/10.1126/science.6879170openalex-snapshot
Solvent-Accessible Surfaces of Proteins and Nucleic Acids
inferredcites →https://doi.org/10.1248/cpb.33.2114openalex-snapshot
Estimation of hydrophobicity based on the solvent-accessible surface area of molecules.
inferredcites →https://doi.org/10.3891/acta.chem.scand.39b-0611openalex-snapshot
Linear Solvation Energy Relationships. Local Empirical Rules -- or Fundamental Laws of Chemistry? A Reply to the Chemometricians.
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Prediction of the hydrophobicity of platinum(IV) complexes based on molecular surface properties
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Three-dimensional lipophilicity characterization of molecular pores and channel-like cavities
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Molecular lipophilicity potential by clip, a reliable tool for the description of the 3D distribution of lipophilicity: Application to 3-phenyloxazolidin-2-one, a prototype series of reversible MAOA inhibitors
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Heuristic lipophilicity potential for computer-aided rational drug design
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Fractional description of free energies of solvation
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Heuristic lipophilicity potential for computer-aided rational drug design: Optimizations of screening functions and parameters
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Hydrophobic regions on protein surfaces
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