(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

1 reference

Group contribution methods to estimate water solubility of organic chemicals

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

Prediction of drug solubility from Monte Carlo simulations.

21 January 2018

1 reference

Prediction of drug solubility from structure

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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

1 reference

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

1 reference

Semianalytical treatment of solvation for molecular mechanics and dynamics

21 January 2018

1 reference

Improved methods for semiempirical solvation models

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

New Developments in Molecular Orbital Theory

21 January 2018

1 reference

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

21 January 2018

1 reference

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

1 reference

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

1 reference

Group-contribution estimation of activity coefficients in nonideal liquid mixtures

21 January 2018

1 reference

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

1 reference

Absorption classification of oral drugs based on molecular surface properties

21 January 2018

1 reference

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

1 reference

Compound properties relevant for assessing the environmental partitioning of nitrophenols

21 January 2018

1 reference

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

21 January 2018

1 reference