Back to the future: can physical models of passive membrane permeability help reduce drug candidate attrition and move us beyond QSPR? (Q34445710)

2 August 2017

Back to the future: can physical models of passive membrane permeability help reduce drug candidate attrition and move us beyond QSPR? (English)

1 reference

Quantitative Structure–Property Relationship

2 August 2017

1 reference

Robert V Swift

1

1 reference

PubMed ID

23066853

2 August 2017

Rommie E Amaro

series ordinal

2

1 reference

2 August 2017

1 January 2013

1 reference

Chemical Biology and Drug Design

2 August 2017

1 reference

2 August 2017

81

1 reference

2 August 2017

1

1 reference

2 August 2017

61-71

1 reference

Statistical Convergence of Equilibrium Properties in Simulations of Molecular Solutes Embedded in Lipid Bilayers.

2 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3527668

Testing physical models of passive membrane permeation

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3527668

Convergence of Free Energy Profile of Coumarin in Lipid Bilayer

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3527668

MATCH: an atom-typing toolset for molecular mechanics force fields.

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3527668

Modeling the pharmacodynamics of passive membrane permeability

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3527668

Arginine in membranes: the connection between molecular dynamics simulations and translocon-mediated insertion experiments

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3527668

Quantitative correlation of physical and chemical properties with chemical structure: utility for prediction

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3527668

Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability. Theory and applications

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3527668

Update of the CHARMM all-atom additive force field for lipids: validation on six lipid types

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3527668

Partitioning of nonsteroidal antiinflammatory drugs in lipid membranes: a molecular dynamics simulation study.

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3527668

CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3527668

Statistically optimal analysis of samples from multiple equilibrium states

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3527668

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3527668

Caco-2 cell permeability assays to measure drug absorption.

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3527668

Why drugs fail--a study on side effects in new chemical entities.

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3527668

Scalable molecular dynamics with NAMD

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3527668

Can the pharmaceutical industry reduce attrition rates?

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3527668

Calculating potentials of mean force from steered molecular dynamics simulations

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3527668

Empirical force fields for biological macromolecules: overview and issues.

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3527668

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

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3527668

In silico ADME/Tox: why models fail

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3527668

Developing an energy landscape for the novel function of a (beta/alpha)8 barrel: ammonia conduction through HisF.

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3527668

ADMET in silico modelling: towards prediction paradise?

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3527668

The price of innovation: new estimates of drug development costs

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3527668

Energetics of glycerol conduction through aquaglyceroporin GlpF.

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3527668

Progress in predicting human ADME parameters in silico

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3527668

Caco-2 monolayers in experimental and theoretical predictions of drug transport

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3527668

Generalized born models of macromolecular solvation effects

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3527668

Linear Relationships between Lipophilic Character and Biological Activity of Drugs

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3527668

Solute partitioning into lipid bilayer membranes

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3527668

Lipid biophysics of water loss through the skin

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3527668

Water and nonelectrolyte permeability of lipid bilayer membranes

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3527668

The permeation of organic acids through lecithin bilayers Resemblance to diffusion in polymers

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3527668

Beyond size, ionization state, and lipophilicity: influence of molecular topology on absorption, distribution, metabolism, excretion, and toxicity for druglike compounds

6 July 2018

1 reference

https://api.crossref.org/works/10.1111%2FCBDD.12074

Development of quantitative structure-property relationship models for early ADME evaluation in drug discovery. 2. Blood-brain barrier penetration.

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FCBDD.12074

Conformational flexibility, internal hydrogen bonding, and passive membrane permeability: successful in silico prediction of the relative permeabilities of cyclic peptides

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FCBDD.12074

Testing the conformational hypothesis of passive membrane permeability using synthetic cyclic peptide diastereomers.

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FCBDD.12074

Comparison of simple potential functions for simulating liquid water

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FCBDD.12074

THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The method

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FCBDD.12074

Assessing the efficiency of free energy calculation methods

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FCBDD.12074

Overcoming free energy barriers using unconstrained molecular dynamics simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FCBDD.12074

Calculating potentials of mean force and diffusion coefficients from nonequilibrium processes without Jarzynski's equality.

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FCBDD.12074

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/10.1111%2FCBDD.12074

Molecular Dynamics Simulations Using Graphics Processing Units.

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FCBDD.12074

A Novel Approach to the Investigation of Passive Molecular Permeation through Lipid Bilayers from Atomistic Simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FCBDD.12074

An atomistic model of passive membrane permeability: application to a series of FDA approved drugs

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FCBDD.12074

Position-dependent diffusion coefficients and free energies from Bayesian analysis of equilibrium and replica molecular dynamics simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FCBDD.12074

Prediction of drug absorption using multivariate statistics

21 January 2018

1 reference

12 December 2020

Relationships between structure and high-throughput screening permeability of peptide derivatives and related compounds with artificial membranes: application to prediction of Caco-2 cell permeability

1 reference

12 December 2020

High-throughput molecular dynamics: the powerful new tool for drug discovery

1 reference

12 December 2020

The movement of molecules across lipid membranes: A molecular theory

1 reference

12 December 2020

Solute diffusion in lipid bilayer membranes: an atomic level study by molecular dynamics simulation

1 reference

12 December 2020

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

1 reference

12 December 2020

The barrier domain for solute permeation varies with lipid bilayer phase structure

1 reference

12 December 2020

Identifiers

DOI

10.1111/CBDD.12074

1 reference

2 August 2017

1 reference

2 August 2017

1 reference

PubMed ID

23066853