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High-Throughput Screening of Drug−Brain Tissue Binding and in Silico Prediction for Assessment of Central Nervous System Drug Delivery

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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A Priori Prediction of Tissue:Plasma Partition Coefficients of Drugs to Facilitate the Use of Physiologically‐Based Pharmacokinetic Models in Drug Discovery
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Prediction of adipose tissue: Plasma partition coefficients for structurally unrelated drugs
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Computation of the physio‐chemical properties and data mining of large molecular collections
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Development and validation of a 96-well equilibrium dialysis apparatus for measuring plasma protein binding
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Automatic log P estimation based on combined additive modeling methods
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Development, interpretation and temporal evaluation of a global QSAR of hERG electrophysiology screening data
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Molecular modeling of blood–brain barrier nutrient transporters: In silico basis for evaluation of potential drug delivery to the central nervous system
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Correlation and prediction of a large blood–brain distribution data set—an LFER study
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Prediction of blood–brain barrier penetration: are we missing the point?
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Stacking up the armory against viruses
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Safety pharmacology in pharmaceutical development and approval
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Blood-Brain Barrier Permeation Models: Discriminating between Potential CNS and Non-CNS Drugs Including P-Glycoprotein Substrates
inferredcites →https://doi.org/10.1021/jm060642iopenalex-snapshot
Structure−Brain Exposure Relationships
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A method to estimate binding constants at variable protein concentrations
inferredcites →https://doi.org/10.1124/dmd.104.001222openalex-snapshot
RELATIONSHIP BETWEEN EXPOSURE AND NONSPECIFIC BINDING OF THIRTY-THREE CENTRAL NERVOUS SYSTEM DRUGS IN MICE
inferredcites →https://doi.org/10.1124/dmd.104.001230openalex-snapshot
THE IMPACT OF P-GLYCOPROTEIN ON THE DISPOSITION OF DRUGS TARGETED FOR INDICATIONS OF THE CENTRAL NERVOUS SYSTEM: EVALUATION USING THE MDR1A/1B KNOCKOUT MOUSE MODEL
inferredcites →https://doi.org/10.1124/dmd.107.015222openalex-snapshot
In Vitro Methods for Estimating Unbound Drug Concentrations in the Brain Interstitial and Intracellular Fluids
inferredcites →https://doi.org/10.1124/jpet.105.092916openalex-snapshot
Improving the in Vitro Prediction of in Vivo Central Nervous System Penetration: Integrating Permeability, P-glycoprotein Efflux, and Free Fractions in Blood and Brain
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Prediction of the volume of distribution of a drug: which tissue-plasma partition coefficients are needed?
inferredcites →https://doi.org/10.2174/0929867043365071openalex-snapshot
In Silico Prediction Models for Blood-Brain Barrier Permeation
inferredcites →https://doi.org/10.2174/138161205774580679openalex-snapshot
Drug Tissue Distribution: Study Methods and Therapeutic Implications

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Techniques for Determining Protein Binding in Drug Discovery and Development
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Permeability: Blood–Brain Barrier
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Methods for Assessing Brain Binding
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Pharmacokinetics of CNS Penetration
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Validation of a Rapid Equilibrium Dialysis Approach for the Measurement of Plasma Protein Binding
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Comparison of blood–brain barrier permeability assays: in situ brain perfusion, MDR1-MDCKII and PAMPA-BBB
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Estimating Unbound Volume of Distribution and Tissue Binding by In Vitro HPLC-Based Human Serum Albumin and Immobilised Artificial Membrane-Binding Measurements
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QSAR Analysis of Blood–Brain Distribution: The Influence of Plasma and Brain Tissue Binding
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Impact of Recovery on Fraction Unbound Using Equilibrium Dialysis
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Drug Discovery Methods for Studying Brain Drug Delivery and Distribution
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Integrated Approach to Optimizing CNS Penetration in Drug Discovery: From the Old to the New Paradigm and Assessment of Drug–Transporter Interactions
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Unbound Brain-to-Plasma Partition Coefficient Determination
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Unbound Brain-to-Plasma Partition Coefficient Determination
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Drug Discovery Methods for Studying Brain Drug Delivery and Distribution
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Use of Unbound Exposure Data to Establish In Vitro–In Vivo Correlations for CNS Drug Candidates
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Lapatinib Distribution in HER2 Overexpressing Experimental Brain Metastases of Breast Cancer
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Active Uptake of Oxycodone at Both the Blood-Cerebrospinal Fluid Barrier and The Blood-Brain Barrier without Sex Differences: A Rat Microdialysis Study
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Protein Binding and Stability of Drug Candidates: The Achilles’ Heel in In Vitro Potency Assays
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Modeling the Neurovascular Unit In Vitro and In Silico
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DRUG DELIVERY NANOCARRIERS TO CROSS OF THE BLOOD-BRAIN BARRIER
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Drug-delivery nanocarriers to cross the blood–brain barrier
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1,2,4-Triazines and their Benzo Derivatives
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Brain drug targeting: a computational approach for overcoming blood–brain barrier
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Case study: adapting in vitro blood–brain barrier models for use in early-stage drug discovery
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Prediction of brain:blood unbound concentration ratios in CNS drug discovery employing in silico and in vitro model systems
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Practical approaches to evaluating and optimizing brain exposure in early drug discovery
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Structural attributes influencing unbound tissue distribution
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P-glycoprotein deficient mouse in situ blood–brain barrier permeability and its prediction using an in combo PAMPA model
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Ultrahigh antipsychotics selective accumulation and efficient photocatalytic degradation using a novel 2D BiOIO3-based molecularly imprinted photocatalyst
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Age-related learning deficits can be reversible in honeybees Apis mellifera
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Accurate prediction of Kp,uu,brain based on experimental measurement of Kp,brain and computed physicochemical properties of candidate compounds in CNS drug discovery
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An aqueous normal-phase chromatography coupled with tandem mass spectrometry method for determining unbound brain-to-plasma concentration ratio of AZD1775, a Wee1 kinase inhibitor, in patients with glioblastoma
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In vitro models and systems for evaluating the dynamics of drug delivery to the healthy and diseased brain
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In silico prediction of unbound brain-to-plasma concentration ratio using machine learning algorithms
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Radiosynthesis and evaluation of new α1-adrenoceptor antagonists as PET radioligands for brain imaging
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Is logP truly dead?
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In vitro binding affinity vs. in vivo site occupancy: A PET study of four diastereomers of dihydrotetrabenazine (DTBZ) in monkey brain
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Carbon-11-labelling of the histone deacetylase 6 radioligand EKZ-001
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Spectroscopic properties of neuroleptics: IR and Raman spectra of Risperidone (Risperdal) and of its mono- and di-protonated forms
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Prediction of the human pharmacokinetics of epyrifenacil and its major metabolite, S-3100-CA, by a physiologically based pharmacokinetic modeling using chimeric mice with humanized liver
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Novel approach for verification of a human PBPK modeling strategy using chimeric mice in the health risk assessment of epyrifenacil
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Evaluation of Fraction Unbound Across 7 Tissues of 5 Species
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Defining Neuropharmacokinetic Parameters in CNS Drug Discovery to Determine Cross-Species Pharmacologic Exposure–Response Relationships
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Computational Model To Predict the Fraction of Unbound Drug in the Brain
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Discovery of Umibecestat (CNP520): A Potent, Selective, and Efficacious β-Secretase (BACE1) Inhibitor for the Prevention of Alzheimer’s Disease
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Estimation of Drug Binding to Brain Tissue: Methodology and in Vivo Application of a Distribution Assay in Brain Polar Lipids
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An ex Vivo Model for Evaluating Blood–Brain Barrier Permeability, Efflux, and Drug Metabolism
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The Brain Exposure Efficiency (BEE) Score
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Discovery of SHR0687, a Highly Potent and Peripheral Nervous System-Restricted KOR Agonist
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Discovery of SHR1653, a Highly Potent and Selective OTR Antagonist with Improved Blood–Brain Barrier Penetration
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Discovery of SHR9352: A Highly Potent G Protein-Biased μ-Opioid Receptor Agonist
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Pharmaceutical Perspectives of Nonlinear QSAR Strategies
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Physiological Modes of Action of Fluoxetine and its Human Metabolites in Algae
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Optimization of Brain Penetrant 11β-Hydroxysteroid Dehydrogenase Type I Inhibitors and in Vivo Testing in Diet-Induced Obese Mice
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A High-Throughput Cell-Based Method to Predict the Unbound Drug Fraction in the Brain
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Relationship between Brain Tissue Partitioning and Microemulsion Retention Factors of CNS Drugs
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Structure−Brain Exposure Relationships in Rat and Human Using a Novel Data Set of Unbound Drug Concentrations in Brain Interstitial and Cerebrospinal Fluids
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Relative Binding Affinities of Integrin Antagonists by Equilibrium Dialysis and Liquid Chromatography–Mass Spectrometry
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Isomer-selective distribution of 3-n-butylphthalide (NBP) hydroxylated metabolites, 3-hydroxy-NBP and 10-hydroxy-NBP, across the rat blood-brain barrier
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The effect of plasma protein binding on in vivo efficacy: misconceptions in drug discovery
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Measurement of Unbound Drug Exposure in Brain: Modeling of pH Partitioning Explains Diverging Results between the Brain Slice and Brain Homogenate Methods
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Brain Tissue Binding of Drugs: Evaluation and Validation of Solid Supported Porcine Brain Membrane Vesicles (TRANSIL) as a Novel High-Throughput Method
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Species Independence in Brain Tissue Binding Using Brain Homogenates
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Computer modeling of blood brain barrier permeability for physiologically active compounds
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-Secretase Modulators: Can We Combine Potency with Safety?
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Active CNS delivery of oxycodone in healthy and endotoxemic pigs
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Comparative analysis of the uptake of the H+/OC antiporter substrate oxycodone across and into brain endothelial and parenchymal cells with in vitro–in vivo extrapolation
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A novel BACE inhibitor NB-360 shows a superior pharmacological profile and robust reduction of amyloid-β and neuroinflammation in APP transgenic mice
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Physiologically Based Pharmacokinetic Modelling of Drug Penetration Across the Blood–Brain Barrier—Towards a Mechanistic IVIVE-Based Approach
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Reproducibility of developmental neuroplasticity in in vitro brain tissue models
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Improving the prediction of drug disposition in the brain
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Strategies to assess blood–brain barrier penetration
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Selective Serotonin Reuptake Inhibitors within Cells: Temporal Resolution in Cytoplasm, Endoplasmic Reticulum, and Membrane
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Computer modeling of blood brain barrier permeability of physiologically active compounds
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Current State and Future Perspectives in QSAR Models to Predict Blood- Brain Barrier Penetration in Central Nervous System Drug R&D
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In Silico Prediction of Brain Exposure: Drug Free Fraction, Unbound Brain to Plasma Concentration Ratio and Equilibrium Half-Life
inferred← citeshttps://doi.org/10.2967/jnumed.116.183566openalex-snapshot
Prediction of the Clinical SUV Ratio in Amyloid PET Imaging Using a Biomathematic Modeling Approach Toward the Efficient Development of a Radioligand
inferred← citeshttps://doi.org/10.3109/00498254.2011.618953openalex-snapshot
Associatingin vitrotarget binding andin vivoCNS occupancy of serotonin reuptake inhibitors in rats: The role of free drug concentrations
inferred← citeshttps://doi.org/10.3109/00498254.2014.919430openalex-snapshot
Temporal expression of transporters and receptors in a rat primary co-culture blood–brain barrier model
inferred← citeshttps://doi.org/10.3109/03602532.2012.691099openalex-snapshot
The right compound in the right assay at the right time: an integrated discovery DMPK strategy
inferred← citeshttps://doi.org/10.3389/fnins.2022.1084493openalex-snapshot
Small molecules to perform big roles: The search for Parkinson's and Huntington's disease therapeutics
inferred← citeshttps://doi.org/10.3389/fphar.2023.1291246openalex-snapshot
Development and validation of PAMPA-BBB QSAR model to predict brain penetration potential of novel drug candidates
inferred← citeshttps://doi.org/10.3390/ijms242316956openalex-snapshot
Pharmacokinetics of Novel Dopamine Transporter Inhibitor CE-123 and Modafinil with a Focus on Central Nervous System Distribution
inferred← citeshttps://doi.org/10.3390/membranes16100315openalex-snapshot
Biomimetic ADME Profiling of Multifunctional Biphenylalkoxyamine-Related Histamine H3 Receptor Ligands with Anti-Alzheimer Potential
inferred← citeshttps://doi.org/10.3390/molecules27123668openalex-snapshot
Prediction Models for Brain Distribution of Drugs Based on Biomimetic Chromatographic Data
inferred← citeshttps://doi.org/10.3390/molecules29061264openalex-snapshot
Experimental and Computational Methods to Assess Central Nervous System Penetration of Small Molecules
inferred← citeshttps://doi.org/10.3390/pharmaceutics12111009openalex-snapshot
Target-Mediated Brain Tissue Binding for Small Molecule Inhibitors of Heat Shock Protein 90
inferred← citeshttps://doi.org/10.3390/pharmaceutics13101542openalex-snapshot
Drug Penetration into the Central Nervous System: Pharmacokinetic Concepts and In Vitro Model Systems
inferred← citeshttps://doi.org/10.3390/pharmaceutics15112619openalex-snapshot
The Trends and Future Prospective of In Silico Models from the Viewpoint of ADME Evaluation in Drug Discovery
inferred← citeshttps://doi.org/10.4155/9781909453883openalex-snapshot
Eliminating Bottlenecks for Efficient Bioanalysis: Practices and Applications in Drug Discovery and Development
inferred← citeshttps://doi.org/10.4155/fseb2013.13.67openalex-snapshot
Tissue analysis and tissue imaging
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