(Q36544868)

14 August 2017

1 reference

title

Computational models to predict aqueous drug solubility, permeability and intestinal absorption (English)

1 reference

14 August 2017

Christel A S Bergström

series ordinal

1

1 reference

PubMed ID

16863428

14 August 2017

language of work or name

English

0 references

publication date

1 December 2005

1 reference

Expert Opinion on Drug Metabolism & Toxicology

14 August 2017

1 reference

14 August 2017

1

1 reference

14 August 2017

4

1 reference

14 August 2017

613-627

1 reference

ADMET in silico modelling: towards prediction paradise?

14 August 2017

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Correlation between oral drug absorption in humans and apparent drug permeability coefficients in human intestinal epithelial (Caco-2) cells

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Intestinal drug absorption and metabolism in cell cultures: Caco-2 and beyond

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Can the pharmaceutical industry reduce attrition rates?

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Comparison of chromatographic and spectroscopic methods used to rank compounds for aqueous solubility

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Optimized conditions for MDCK permeability and turbidimetric solubility studies using compounds representative of BCS classes I-IV.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Comparison of a miniaturized shake-flask solubility method with automated potentiometric acid/base titrations and calculated solubilities

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

IAM chromatography: an in vitro screen for predicting drug membrane permeability

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

PAMPA--a drug absorption in vitro model 7. Comparing rat in situ, Caco-2, and PAMPA permeability of fluoroquinolones.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

CYP3A4, CYP3A5, and MDR1 in human small and large intestinal cell lines suitable for drug transport studies

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Prediction of the oral absorption of low-permeability drugs using small intestine-like 2/4/A1 cell monolayers

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Comparison between permeability coefficients in rat and human jejunum

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Membrane transport of drugs in different regions of the intestinal tract of the rat.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

An electrotopological-state index for atoms in molecules

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Substructure and whole molecule approaches for calculating log P.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Polar molecular surface properties predict the intestinal absorption of drugs in humans.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Experimental and computational screening models for the prediction of intestinal drug absorption

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Correlation of human jejunal permeability (in vivo) of drugs with experimentally and theoretically derived parameters. A multivariate data analysis approach

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 2. Prediction of blood-brain barrier penetration

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 1. Prediction of intestinal absorption

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Toward minimalistic modeling of oral drug absorption.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Hierarchy neural networks as applied to pharmaceutical problems

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Predicting P-glycoprotein substrates by a quantitative structure-activity relationship model.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Accuracy of calculated pH-dependent aqueous drug solubility.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Can we learn to distinguish between "drug-like" and "nondrug-like" molecules?

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Improving the odds in discriminating "drug-like" from "non drug-like" compounds.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Property distribution of drug-related chemical databases.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Chemography: the art of navigating in chemical space.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Prediction of 'drug-likeness'.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Enhancing the hit-to-lead properties of lead optimization libraries

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Linear solvation energy relationships: 36. Molecular properties governing solubilities of organic nonelectrolytes in water.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Partial solubility parameters and solvatochromic parameters for predicting the solubility of single and multiple drugs in individual solvents.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

A modification of the extended Hildebrand approach to predict the solubility of structurally related drugs in solvent mixtures.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Solubility properties in biological media 9: prediction of solubility and partition of organic nonelectrolytes in blood and tissues from solvatochromic parameters.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Solubility and partitioning I: Solubility of nonelectrolytes in water.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Solubility of organic solutes in ethanol/water mixtures.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Generalized fragment-substructure based property prediction method.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

General melting point prediction based on a diverse compound data set and artificial neural networks

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Prediction of drug solubility from structure

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Linear and nonlinear methods in modeling the aqueous solubility of organic compounds

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

A new method for the estimation of the aqueous solubility of organic compounds

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Neural network modeling for estimation of the aqueous solubility of structurally related drugs.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Aqueous solubility prediction of drugs based on molecular topology and neural network modeling.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Prediction of aqueous solubility for a diverse set of organic compounds based on atom-type electrotopological state indices.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Estimation of aqueous solubility in drug design

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

A fuzzy ARTMAP based on quantitative structure-property relationships (QSPRs) for predicting aqueous solubility of organic compounds

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Prediction of aqueous solubility of a diverse set of compounds using quantitative structure-property relationships

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

New predictors for several ADME/Tox properties: aqueous solubility, human oral absorption, and Ames genotoxicity using topological descriptors

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

QSAR analysis of membrane permeability to organic compounds

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Evaluation of dynamic polar molecular surface area as predictor of drug absorption: comparison with other computational and experimental predictors

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Estimation of blood-brain barrier crossing of drugs using molecular size and shape, and H-bonding descriptors.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Prediction of drug transport processes using simple parameters and PLS statistics. The use of ACD/logP and ACD/ChemSketch descriptors.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Evaluation of human intestinal absorption data and subsequent derivation of a quantitative structure-activity relationship (QSAR) with the Abraham descriptors.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Theoretically-derived molecular descriptors important in human intestinal absorption.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Using general regression and probabilistic neural networks to predict human intestinal absorption with topological descriptors derived from two-dimensional chemical structures

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Predicting drug pharmacokinetic properties using molecular interaction fields and SIMCA.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Effect of molecular descriptor feature selection in support vector machine classification of pharmacokinetic and toxicological properties of chemical agents.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Prediction of oral drug absorption in humans by theoretical passive absorption model

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Exploring the role of different drug transport routes in permeability screening.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Molecular design and bioavailability

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Bioavailability prediction based on molecular structure for a diverse series of drugs.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

A theoretical basis for a biopharmaceutic drug classification: the correlation of in vitro drug product dissolution and in vivo bioavailability

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Biopharmaceutic classification system: a scientific framework for pharmacokinetic optimization in drug research

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Molecular properties of WHO essential drugs and provisional biopharmaceutical classification

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Predicting drug disposition via application of BCS: transport/absorption/ elimination interplay and development of a biopharmaceutics drug disposition classification system

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

Drug-like properties and the causes of poor solubility and poor permeability

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.4.613

21 January 2018

Identifiers

DOI

10.1517/17425255.1.4.613

1 reference

14 August 2017

1 reference

PubMed ID

16863428