(Q34249453)

31 July 2017

title

Substructure and whole molecule approaches for calculating log P. (English)

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31 July 2017

Mannhold R

1

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31 July 2017

van de Waterbeemd H

series ordinal

2

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31 July 2017

publication date

1 April 2001

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Journal of Computer - Aided Molecular Design

31 July 2017

published in

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31 July 2017

volume

15

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31 July 2017

issue

4

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31 July 2017

page(s)

337-354

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The effect of physical organic properties on hydrophobic fields

31 July 2017

cites work

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12 December 2020

Atomic physicochemical parameters for three-dimensional-structure-directed quantitative structure-activity relationships. 2. Modeling dispersive and hydrophobic interactions

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25 Hydrophobic parameter: Measurement and calculation

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MS-WHIM, new 3D theoretical descriptors derived from molecular surface properties: a comparative 3D QSAR study in a series of steroids

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Intrinsic molecular volume as a measure of the cavity term in linear solvation energy relationships: octanol-water partition coefficients and aqueous solubilities.

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Some advantages of calculating octanol-water partition coefficients

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Toward a principled methodology for neural network design and performance evaluation in QSAR. Application to the prediction of logP.

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Superdelocalizability and charge density. A correlation with partition coefficients

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Automatic log P estimation based on combined additive modeling methods.

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Molecular lipophilicity potential, a tool in 3D QSAR: method and applications.

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Introduction of solvent-accessible surface area in the calculation of the hydrophobicity parameter log P from an atomistic approach

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Assessment of n-octanol/water partition coefficient: when is the assessment reliable?

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Steric and lipophobic components of the hydrophobic fragmental constant

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12 December 2020

Simulating lipophilicity of organic molecules with a back-propagation neural network.

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Reliable assessment of logP of compounds of pharmaceutical relevance

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Calculation of hydrophobic parameters directly from three-dimensional structures using comparative molecular field analysis

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Molecular hashkeys: a novel method for molecular characterization and its application for predicting important pharmaceutical properties of molecules

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12 December 2020

Octanol-water partition: searching for predictive models

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Hydrophobicity: is LogP(o/w) more than the sum of its parts?

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12 December 2020

A new approach to analysis and display of local lipophilicity/hydrophilicity mapped on molecular surfaces

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Prediction of octanol/water partition coefficients using parameters derived from molecular structures

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Comparative evaluation of the predictive power of calculation procedures for molecular lipophilicity

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An extended version of a novel method for the estimation of partition coefficients.

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Partitioning and lipophilicity in quantitative structure-activity relationships

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Identifiers

DOI

10.1023/A:1011107422318

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journals/jcamd/MannholdW01

31 July 2017

DBLP publication ID

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DBLP Dataset 2021-01-02

Dimensions Publication ID

28 January 2021

1042041752

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