(Q43558205)

24 November 2017

title

QSAR modeling of the blood-brain barrier permeability for diverse organic compounds (English)

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24 November 2017

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3

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24 November 2017

5

Alexander Tropsha

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24 November 2017

4

Alexander Golbraikh

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24 November 2017

Liying Zhang

1

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24 November 2017

Hao Zhu

series ordinal

2

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24 November 2017

publication date

14 June 2008

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24 November 2017

published in

Pharmaceutical Research

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24 November 2017

volume

25

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24 November 2017

issue

8

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24 November 2017

page(s)

1902-1914

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

24 November 2017

cites work

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Hydrogen bonding. 33. Factors that influence the distribution of solutes between blood and brain.

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12 December 2020

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

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Application of predictive QSAR models to database mining: identification and experimental validation of novel anticonvulsant compounds

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Rational selection of training and test sets for the development of validated QSAR models

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Novel variable selection quantitative structure--property relationship approach based on the k-nearest-neighbor principle

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A widely applicable set of descriptors

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

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Combinatorial QSAR modeling of chemical toxicants tested against Tetrahymena pyriformis

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

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12 December 2020

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

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

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

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Validation of counter propagation neural network models for predictive toxicology according to the OECD principles: a case study.

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Potential histamine H2-receptor autagonists. 1. Aminoethylimidayo(1,2-a)pyridines and -imidayo(1,5-a)pyridines

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Modelling blood-brain barrier partitioning using Bayesian neural nets.

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Predictive model of blood-brain barrier penetration of organic compounds.

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Combinatorial QSAR modeling of P-glycoprotein substrates

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QSAR modeling of human serum protein binding with several modeling techniques utilizing structure-information representation.

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

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Three new consensus QSAR models for the prediction of Ames genotoxicity.

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12 December 2020

Development of a new physicochemical model for brain penetration and its application to the design of centrally acting H2 receptor histamine antagonists

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12 December 2020

High-throughput prediction of blood-brain partitioning: a thermodynamic approach

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12 December 2020

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

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12 December 2020

Structural Determination of Paraffin Boiling Points

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Structure-activity relationship of newly synthesized quinoline derivatives for reversal of multidrug resistance in cancer

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

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Modeling blood-brain barrier partitioning using the electrotopological state.

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Accurate prediction of the blood-brain partitioning of a large set of solutes using ab initio calculations and genetic neural network modeling.

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Blood-brain barrier efflux transport

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12 December 2020

A simple model for the prediction of blood-brain partitioning

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12 December 2020

Relationship between immobilised artificial membrane chromatographic retention and the brain penetration of structurally diverse drugs

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12 December 2020

Delivery of peptides and proteins through the blood-brain barrier

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12 December 2020

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

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12 December 2020

Structure-activity relationships of P-glycoprotein interacting drugs: kinetic characterization of their effects on ATPase activity

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12 December 2020

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Constructing optimum blood brain barrier QSAR models using a combination of 4D-molecular similarity measures and cluster analysis

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Combinatorial QSAR of ambergris fragrance compounds.

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12 December 2020

Predictive QSAR modeling workflow, model applicability domains, and virtual screening

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12 December 2020

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

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12 December 2020

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12 December 2020

Correlation of blood-brain penetration using structural descriptors.

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Correlation and prediction of a large blood-brain distribution data set--an LFER study

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12 December 2020

QSAR modeling of datasets with enantioselective compounds using chirality sensitive molecular descriptors

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12 December 2020

10.1007/S11095-008-9609-0

Identifiers

DOI

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24 November 2017

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