Predicting aqueous solubilities from aqueous free energies of solvation and experimental or calculated vapor pressures of pure substances (Q57250591)

The correlation and prediction of the solubility of compounds in water using an amended solvation energy relationship.

21 January 2018

1 reference

Partial order ranking-based QSAr's: estimation of solubilities and octanol-water partitioning.

21 January 2018

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Group contribution methods to estimate water solubility of organic chemicals

21 January 2018

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Estimation of the aqueous solubility of organic molecules by the group contribution approach.

21 January 2018

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Simultaneous prediction of aqueous solubility and octanol/water partition coefficient based on descriptors derived from molecular structure

21 January 2018

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Prediction of drug solubility from Monte Carlo simulations.

21 January 2018

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Prediction of drug solubility from structure

21 January 2018

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Estimation of aqueous solubility of chemical compounds using E-state indices

21 January 2018

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Search for predictive generic model of aqueous solubility using Bayesian neural nets.

21 January 2018

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Prediction of aqueous solubility of organic compounds based on a 3D structure representation

21 January 2018

1 reference

Prediction of aqueous solubility and the octanol-water partition coefficient for lipophilic organic compounds using molecular descriptors and physicochemical properties

21 January 2018

1 reference

COSMO-RS: a novel view to physiological solvation and partition questions.

21 January 2018

1 reference

Prediction of aqueous solubility of drugs and pesticides with COSMO-RS.

21 January 2018

1 reference

General parameterized SCF model for free energies of solvation in aqueous solution

21 January 2018

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Density functional solvation model based on CM2 atomic charges

21 January 2018

1 reference

Generalized born fragment charge model for solvation effects as a function of reaction coordinate

21 January 2018

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Semianalytical treatment of solvation for molecular mechanics and dynamics

21 January 2018

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Improved methods for semiempirical solvation models

21 January 2018

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Hydrogen bonding. 32. An analysis of water-octanol and water-alkane partitioning and the delta log P parameter of seiler.

21 January 2018

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Mutual solubilities: water-ketones, water-ethers, and water-gasoline-alcohols

21 January 2018

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Prediction of drug solubility by the general solubility equation (GSE).

21 January 2018

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Saturated vapour pressure of methyl acetate, ethyl acetate, n-propyl acetate, methyl propionate, and ethyl propionate

21 January 2018

1 reference

UPPER III: unified physical property estimation relationships. Application to non-hydrogen bonding aromatic compounds.

21 January 2018

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Relationship of approaches and a tiered methodology for screening chemicals in the context of long-range transport

21 January 2018

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Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

21 January 2018

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Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

21 January 2018

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Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory

21 January 2018

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New Developments in Molecular Orbital Theory

21 January 2018

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Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules

21 January 2018

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Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

1 reference

Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

1 reference

Energy correction to simulation of volume polarization in reaction field theory

21 January 2018

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Group-contribution estimation of activity coefficients in nonideal liquid mixtures

21 January 2018

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SLIPPER-2001 -- software for predicting molecular properties on the basis of physicochemical descriptors and structural similarity

21 January 2018

1 reference

Development of quantitative structure-property relationship models for early ADME evaluation in drug discovery. 1. Aqueous solubility

21 January 2018

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Absorption classification of oral drugs based on molecular surface properties

21 January 2018

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Three-dimensional quantitative structure-property relationship (3D-QSPR) models for prediction of thermodynamic properties of polychlorinated biphenyls (PCBs): enthalpies of fusion and their application to estimates of enthalpies of sublimation and

21 January 2018

1 reference

Aqueous solubility and octanol/water partition coefficient of organic compounds at 25.0.degree.C

21 January 2018

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Compound properties relevant for assessing the environmental partitioning of nitrophenols

21 January 2018

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Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

21 January 2018

1 reference