(Q36545057)

14 August 2017

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title

High-throughput pKa screening and prediction amenable for ADME profiling (English)

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14 August 2017

Hong Wan

1

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14 August 2017

Johan Ulander

series ordinal

2

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14 August 2017

language of work or name

English

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publication date

1 February 2006

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Expert Opinion on Drug Metabolism & Toxicology

14 August 2017

published in

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14 August 2017

volume

2

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14 August 2017

issue

1

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14 August 2017

page(s)

139-155

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Determination of acid dissociation constants by capillary electrophoresis

14 August 2017

cites work

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

Semi-empirical relationships between effective mobility, charge, and molecular weight of pharmaceuticals by pressure-assisted capillary electrophoresis: applications in drug discovery

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

Microscale determination of dissociation constants of multivalent pharmaceuticals by capillary electrophoresis.

21 January 2018

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https://api.crossref.org/works/10.1517%2F17425255.2.1.139

High-throughput multiplexed capillary electrophoresis in drug discovery

21 January 2018

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https://api.crossref.org/works/10.1517%2F17425255.2.1.139

High-throughput screening of pKa values of pharmaceuticals by pressure-assisted capillary electrophoresis and mass spectrometry

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

pH gradient high-performance liquid chromatography: theory and applications.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

Determination of pKa by pH gradient reversed-phase HPLC.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

High-throughput measurement of pKa values in a mixed-buffer linear pH gradient system

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

High throughput physicochemical profiling for drug discovery

21 January 2018

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https://api.crossref.org/works/10.1517%2F17425255.2.1.139

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

21 January 2018

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https://api.crossref.org/works/10.1517%2F17425255.2.1.139

Physicochemical profiling (solubility, permeability and charge state).

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

The pH dependency of the binding of drugs to plasma proteins in man.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

Prediction of volume of distribution values in humans for neutral and basic drugs using physicochemical measurements and plasma protein binding data

21 January 2018

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https://api.crossref.org/works/10.1517%2F17425255.2.1.139

QSAR model for drug human oral bioavailability.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

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

21 January 2018

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https://api.crossref.org/works/10.1517%2F17425255.2.1.139

Quantitative structure-activity relationships for the pre-steady state acetylcholinesterase inhibition by carbamates

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

Quantitative structure-activity relationships among macrolide antibacterial agents: in vitro and in vivo potency against Pasteurella multocida.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

4-substituted-3-phenylquinolin-2(1H)-ones: acidic and nonacidic glycine site N-methyl-D-aspartate antagonists with in vivo activity

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

Quantitative structure toxicity relationships for phenols in isolated rat hepatocytes

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

Development of midazolam sublingual tablets: in vitro study.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

Contribution of the paracellular route to the pH-dependent epithelial permeability to cationic drugs

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

Influence of pH on the permeability of p-toluidine and aminopyrine through shed snake skin as a model membrane

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

Caco-2 permeability of weakly basic drugs predicted with the double-sink PAMPA pKa(flux) method.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

PAMPA--a drug absorption in vitro model. 5. Unstirred water layer in iso-pH mapping assays and pKa(flux)--optimized design (pOD-PAMPA).

21 January 2018

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https://api.crossref.org/works/10.1517%2F17425255.2.1.139

First-pass effect: significance of the intestine for absorption and metabolism

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

Development of a generalized, quantitative physicochemical model of CYP3A4 inhibition for use in early drug discovery

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

Quaternary ammonium-linked glucuronidation of 1-substituted imidazoles by liver microsomes: interspecies differences and structure-metabolism relationships

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

Human cytochromes P450 associated with the phase 1 metabolism of drugs and other xenobiotics: a compilation of substrates and inhibitors of the CYP1, CYP2 and CYP3 families

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

Drug interactions at the renal level. Implications for drug development

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

21 January 2018

A bioavailability score.

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

Comparative QSAR: Toward a Deeper Understanding of Chemicobiological Interactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

A survey of Hammett substituent constants and resonance and field parameters

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

Constant pH molecular dynamics in generalized Born implicit solvent

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

pK(a) calculations along a bacteriorhodopsin molecular dynamics trajectory

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

Density functional calculation of p K(a) values and redox potentials in the bovine Rieske iron-sulfur protein

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

The determinants of carboxyl pKa values in turkey ovomucoid third domain

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

Prediction of pKa shifts in proteins using a combination of molecular mechanical and continuum solvent calculations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

Reestimation of the Taft's substituent constant of the pentafluorophenyl group

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

Proton binding to proteins: pK(a) calculations with explicit and implicit solvent models.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

Accurate prediction of absolute acidity constants in water with a polarizable force field: substituted phenols, methanol, and imidazole.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

Absolute pK(a) determinations for substituted phenols

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

First principles calculations of the tautomers and pK(a) values of 8-oxoguanine: implications for mutagenicity and repair

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

Permeation across hydrated DPPC lipid bilayers: simulation of the titrable amphiphilic drug valproic acid

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

Continuum solvent model studies of the interactions of an anticonvulsant drug with a lipid bilayer.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

A fast and simple method to calculate protonation states in proteins.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

Macromolecular electrostatics: continuum models and their growing pains

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

Calculating pKa values in enzyme active sites

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

On the evaluation and optimization of protein X-ray structures for pKa calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

Computation of pKafrom Dielectric Continuum Theory

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.2.1.139

21 January 2018

Identifiers

DOI

10.1517/17425255.2.1.139

1 reference

14 August 2017

1 reference