Progress in predicting human ADME parameters in silico (Q34198840)

31 July 2017

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title

Progress in predicting human ADME parameters in silico (English)

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31 July 2017

1

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ORCID Public Data File 2021

31 July 2017

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author name string

Waller CL

2

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31 July 2017

Swaan PW

3

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31 July 2017

Cruciani G

4

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31 July 2017

Wrighton SA

5

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31 July 2017

Wikel JH

6

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31 July 2017

1 July 2000

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Journal of Pharmacological and Toxicological Methods

31 July 2017

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31 July 2017

44

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31 July 2017

1

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31 July 2017

251-272

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Structure-property model for membrane partitioning of oligopeptides

31 July 2017

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7 January 2021

Inhibition of monoamine oxidase-B by condensed pyridazines and pyrimidines: effects of lipophilicity and structure-activity relationships.

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Absorption of peptide and peptidomimetic drugs

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https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Predicting human oral bioavailability of a compound: development of a novel quantitative structure-bioavailability relationship

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Flexibility and stability of the structure of cytochromes P450 3A4 and BM-3

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Molecular dynamics study of time-correlated protein domain motions and molecular flexibility: cytochrome P450BM-3

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https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Bile acid sequestrants

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https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Co-operative, competitive and non-competitive interactions between modulators of P-glycoprotein

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7 January 2021

How to Make Drugs Orally Active: A Substrate Template for Peptide Transporter PepT1

1 reference

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7 January 2021

Drug liposome partitioning as a tool for the prediction of human passive intestinal absorption

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Use of in vitro and in vivo data to estimate the likelihood of metabolic pharmacokinetic interactions

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

New hydrogen-bond potentials for use in determining energetically favorable binding sites on molecules of known structure

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Identification of the cytochrome P450 enzymes involved in the metabolism of cisapride: in vitro studies of potential co-medication interactions

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Competition of hydrophobic peptides, cytotoxic drugs, and chemosensitizers on a common P-glycoprotein pharmacophore as revealed by its ATPase activity

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7 January 2021

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

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7 January 2021

Intestinal transport of beta-lactam antibiotics: analysis of the affinity at the H+/peptide symporter (PEPT1), the uptake into Caco-2 cell monolayers and the transepithelial flux

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7 January 2021

Effect of partial ileal bypass surgery on mortality and morbidity from coronary heart disease in patients with hypercholesterolemia. Report of the Program on the Surgical Control of the Hyperlipidemias (POSCH)

1 reference

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7 January 2021

Linear correlation of the fraction of oral dose absorbed of 64 drugs between humans and rats

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

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

1 reference

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7 January 2021

Computational methods for the prediction of 'drug-likeness'

1 reference

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7 January 2021

A New Set of Principal Properties for Heteroaromatics Obtained by GRID

1 reference

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7 January 2021

Use of physiologically based pharmacokinetic modeling to investigate individual versus population risk

1 reference

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7 January 2021

Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins.

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Predicting blood-brain barrier permeation from three-dimensional molecular structure.

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Comparative Molecular Field Analysis Using GRID Force-Field and GOLPE Variable Selection Methods in a Study of Inhibitors of Glycogen Phosphorylase b

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Diversity measures for enhancing ADME admissibility of combinatorial libraries

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Novel approach to predicting P450-mediated drug metabolism: development of a combined protein and pharmacophore model for CYP2D6

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

A refined substrate model for human cytochrome P450 2D6

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Extension of a predictive substrate model for human cytochrome P4502D6

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Evidence for two nonidentical drug-interaction sites in the human P-glycoprotein

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Minimal molecular determinants of substrates for recognition by the intestinal peptide transporter

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Representing metabolic pathway information: an object-oriented approach

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

QSAR of P450 oxidation: on the value of comparing kcat and km with kcat/km

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Partial least-squares regression: a tutorial

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

A computational procedure for determining energetically favorable binding sites on biologically important macromolecules

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Molecular factors influencing drug transfer across the blood-brain barrier.

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https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

3D-QSAR: a current perspective

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https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Quantitative structure-activity relationships of cytochrome P-450.

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Structural forms of phenprocoumon and warfarin that are metabolized at the active site of CYP2C9.

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Transport and metabolic characterization of Caco-2 cells expressing CYP3A4 and CYP3A4 plus oxidoreductase

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Prediction of in vivo drug metabolism in the human liver from in vitro metabolism data

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Compass: predicting biological activities from molecular surface properties. Performance comparisons on a steroid benchmark

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Predicting the rates and regioselectivity of reactions mediated by the P450 superfamily

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Physicochemical high throughput screening: parallel artificial membrane permeation assay in the description of passive absorption processes

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Polar molecular surface as a dominating determinant for oral absorption and brain penetration of drugs

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

HINT: a new method of empirical hydrophobic field calculation for CoMFA.

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

CYP3A4 drug interactions: correlation of 10 in vitro probe substrates

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Different approaches toward an automatic structural alignment of drug molecules: applications to sterol mimics, thrombin and thermolysin inhibitors.

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Predicting drug absorption from molecular surface properties based on molecular dynamics simulations

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Integration of in vitro data into allometric scaling to predict hepatic metabolic clearance in man: application to 10 extensively metabolized drugs

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

The use of human hepatocytes to select compounds based on their expected hepatic extraction ratios in humans

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Computational methods for the structural alignment of molecules

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Quantitative structure-activity relationships in substrates, inducers, and inhibitors of cytochrome P4501 (CYP1).

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Molecular modeling study of structural requirements for the oligopeptide transporter

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Computation of brain-blood partitioning of organic solutes via free energy calculations.

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Prediction of the brain-blood distribution of a large set of drugs from structurally derived descriptors using partial least-squares (PLS) modeling.

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Three-dimensional structure-activity relationships

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Inhibition of monoamine oxidase by pirlindole analogues: 3D-QSAR and CoMFA analysis

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Molecular Determinants of MAO Selectivity in a Series of Indolylmethylamine Derivatives: Biological Activities, 3D-QSAR/CoMFA Analysis, and Computational Simulation of Ligand Recognition

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Theoretical calculation and prediction of intestinal absorption of drugs in humans using MolSurf parametrization and PLS statistics

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Theoretical calculation and prediction of brain-blood partitioning of organic solutes using MolSurf parametrization and PLS statistics.

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Development of predictive pharmacokinetic simulation models for drug discovery

1 reference

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7 January 2021

Three-dimensional quantitative structure-activity relationships of steroid aromatase inhibitors

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Theoretical calculation and prediction of P-glycoprotein-interacting drugs using MolSurf parametrization and PLS statistics.

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Molecular modeling of phenothiazines and related drugs as multidrug resistance modifiers: a comparative molecular field analysis study

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Correlation of drug absorption with molecular surface properties

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Essential features of the P-glycoprotein pharmacophore as defined by a series of reserpine analogs that modulate multidrug resistance

1 reference

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7 January 2021

Structural characteristics of compounds that modulate P-glycoprotein-associated multidrug resistance

1 reference

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7 January 2021

The Use of Humanin VitroMetabolic Parameters to Explore the Risk Assessment of Hazardous Compounds: The Case of Ethylene Dibromide

1 reference

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7 January 2021

Reversal of multidrug resistance by phenothiazines and structurally related compounds

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

A refined 3-dimensional QSAR of cytochrome P450 2C9: computational predictions of drug interactions

1 reference

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7 January 2021

Commercial toxicology prediction systems: a regulatory perspective

1 reference

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7 January 2021

Structure-activity relationship studies of propafenone analogs based on P-glycoprotein ATPase activity measurements.

1 reference

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7 January 2021

Combining in vitro and in vivo pharmacokinetic data for prediction of hepatic drug clearance in humans by artificial neural networks and multivariate statistical techniques

1 reference

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7 January 2021

Stimulation of P-glycoprotein-mediated drug transport by prazosin and progesterone. Evidence for a third drug-binding site.

1 reference

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7 January 2021

Positively cooperative sites for drug transport by P-glycoprotein with distinct drug specificities

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Virtual screening of intestinal drug permeability

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Prediction of the intestinal absorption of endothelin receptor antagonists using three theoretical methods of increasing complexity

1 reference

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7 January 2021

Hydrophobicity of HIV protease inhibitors by immobilized artificial membrane chromatography: application and significance to drug transport

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Development of a pharmacophore for inhibition of human liver cytochrome P-450 2D6: molecular modeling and inhibition studies

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

A general approach for the prediction of the intestinal absorption of drugs: regression analysis using the physicochemical properties and drug-membrane electrostatic interaction.

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Molecular modeling of the intestinal bile acid carrier: a comparative molecular field analysis study

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Molecular Determinants of Recognition for the Intestinal Peptide Carrier

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

The hypocholesterolemic action of TA-7552 and its effects on cholesterol metabolism in the rat

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

A combined Hansch/Free-Wilson approach as predictive tool in QSAR studies on propafenone-type modulators of multidrug resistance

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

E-CELL: software environment for whole-cell simulation

1 reference

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7 January 2021

ALADDIN: an integrated tool for computer-assisted molecular design and pharmacophore recognition from geometric, steric, and substructure searching of three-dimensional molecular structures

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Ligand-based identification of environmental estrogens.

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Three-dimensional QSAR of human immunodeficiency virus (I) protease inhibitors. 1. A CoMFA study employing experimentally-determined alignment rules

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

HT29-MTX/Caco-2 cocultures as an in vitro model for the intestinal epithelium: in vitro-in vivo correlation with permeability data from rats and humans

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Synthesis and biological activity of bile acid-derived HMG-CoA reductase inhibitors. The role of 21-methyl in recognition of HMG-CoA reductase and the ileal bile acid transport system

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Prediction of human intestinal absorption of drug compounds from molecular structure.

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Blood-brain barrier properties of human immunodeficiency virus antiretrovirals

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

Correlating partitioning and caco-2 cell permeability of structurally diverse small molecular weight compounds

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

QSAR model for drug human oral bioavailability.

1 reference

https://api.crossref.org/works/10.1016%2FS1056-8719%2800%2900109-X

7 January 2021

10.1016/S1056-8719(00)00109-X

Identifiers

DOI

1 reference

31 July 2017

1 reference