(Q33577354)

28 July 2017

title

New predictive models for blood-brain barrier permeability of drug-like molecules (English)

1 reference

28 July 2017

1 reference

4

1 reference

28 July 2017

Sandhya Kortagere

1

1 reference

28 July 2017

Dmitriy Chekmarev

series ordinal

2

1 reference

28 July 2017

William J Welsh

series ordinal

3

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28 July 2017

publication date

16 April 2008

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28 July 2017

published in

Pharmaceutical Research

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28 July 2017

volume

25

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28 July 2017

issue

8

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28 July 2017

page(s)

1836-1845

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The design and molecular modeling of CNS drugs.

28 July 2017

cites work

1 reference

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21 June 2018

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21 June 2018

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Benchmarking of QSAR models for blood-brain barrier permeation.

21 June 2018

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Identification of previously unrecognized antiestrogenic chemicals using a novel virtual screening approach

21 June 2018

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Development and application of hybrid structure based method for efficient screening of ligands binding to G-protein coupled receptors

21 June 2018

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Shape Signatures: speeding up computer aided drug discovery

21 June 2018

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21 June 2018

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In silico predictions of blood-brain barrier penetration: considerations to "keep in mind".

21 June 2018

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In vitro and pharmacophore-based discovery of novel hPEPT1 inhibitors

21 June 2018

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ADME evaluation in drug discovery. 3. Modeling blood-brain barrier partitioning using simple molecular descriptors

21 June 2018

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In silico prediction of blood–brain barrier permeation

21 June 2018

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ADMET in silico modelling: towards prediction paradise?

21 June 2018

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Predicting blood-brain barrier partitioning of organic molecules using membrane-interaction QSAR analysis

21 June 2018

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Passive permeability and P-glycoprotein-mediated efflux differentiate central nervous system (CNS) and non-CNS marketed drugs.

21 June 2018

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A simple model to predict blood-brain barrier permeation from 3D molecular fields

21 June 2018

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Computational approaches to the prediction of the blood-brain distribution

21 June 2018

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Progress in predicting human ADME parameters in silico

21 June 2018

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2803117

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

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2803117

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

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2803117

Hydrogen-bonding. Part 36. Determination of blood brain distribution using octanol-water partition coefficients.

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2803117

Comparison of the predicted and observed secondary structure of T4 phage lysozyme

21 June 2018

2 references

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2803117

21 June 2018

https://api.crossref.org/works/10.1007%2FS11095-008-9584-5

Prediction of blood-brain partitioning: a model based on ab initio calculated quantum chemical descriptors.

21 January 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2803117

In silico prediction of pregnane X receptor activators by machine learning approaches.

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2803117

Rapid Identification of P-glycoprotein Substrates and Inhibitors

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2803117

Assessing different classification methods for virtual screening.

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2803117

In silico prediction of blood brain barrier permeability: an Artificial Neural Network model.

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2803117

Effect of selection of molecular descriptors on the prediction of blood-brain barrier penetrating and nonpenetrating agents by statistical learning methods.

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2803117

A discriminant model constructed by the support vector machine method for HERG potassium channel inhibitors

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2803117

Enrichment of ligands for the serotonin receptor using the Shape Signatures approach

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2803117

Prediction of P-glycoprotein substrates by a support vector machine approach.

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2803117

Shape signatures: a new approach to computer-aided ligand- and receptor-based drug design

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2803117

Recent advances in the prediction of blood-brain partitioning from molecular structure.

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2803117

Predicting blood-brain barrier penetration of drugs by polar molecular surface area and molecular volume.

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2803117

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

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2803117

Unsupervised forward selection: a method for eliminating redundant variables.

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2803117

Prediction of drug solubility from Monte Carlo simulations.

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2803117

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

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2803117

SMART: a solvent-accessible triangulated surface generator for molecular graphics and boundary element applications.

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2803117

Computational models to predict blood-brain barrier permeation and CNS activity

31 October 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/18415049

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

A universal molecular descriptor system for prediction of logP, logS, logBB, and absorption

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/18415049

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1007/S11095-008-9584-5

1 reference

28 July 2017

1 reference

28 July 2017

1 reference