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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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Outgoing claims: the papers this work cites, builds on, or argues with.
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Lipophilicity in drug action and toxicology
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Hydrogen Bonding. 33. Factors That Influence the Distribution of Solutes between Blood and Brain
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Zur Plasmaproteinbindung von Arzneimitteln
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The use of characteristic volumes to measure cavity terms in reversed phase liquid chromatography
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Simultaneous microdialysis in brain and blood of the mouse: extracellular and intracellular brain colchicine disposition
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The Blood-Brain Barrier in Neuroinflammatory Diseases
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Chapter 33. Plasma Protein Binding of Drugs
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings 1PII of original article: S0169-409X(96)00423-1. The article was originally published in Advanced Drug Delivery Reviews 23 (1997) 3–25. 1
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
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In vitro models to predict blood-brain barrier permeability
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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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Computation of Brain−Blood Partitioning of Organic Solutes via Free Energy Calculations
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Effect of Plasma Protein Binding on in Vivo Activity and Brain Penetration of Glycine/NMDA Receptor Antagonists
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omnisol : Fast Prediction of Free Energies of Solvation and Partition Coefficients
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On the Partition of Ampholytes: Application to Blood–Brain Distribution
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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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Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 1. Prediction of intestinal absorption
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Potential of Immobilized Artificial Membranes for Predicting Drug Penetration Across the Blood−Brain Barrier
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Application of Microdialysis in Pharmacokinetic Studies
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CNS Drug Design Based on Principles of Blood‐Brain Barrier Transport
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Molecular Factors Influencing Drug Transfer across the Blood-Brain Barrier
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Human Jejunal Effective Permeability and Its Correlation with Preclinical Drug Absorption Models
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Simple Method of Calculating Octanol/Water Partition Coefficient.
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Hydrogen-Bonding Capacity and Brain Penetration
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Estimation of Blood-Brain Barrier Crossing of Drugs Using Molecular Size and Shape, and H-Bonding Descriptors
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In silico prediction of central nervous system activity of compounds. Identification of potential pharmacophores by the TOPS–MODE approach
inferred← citeshttps://doi.org/10.1016/j.bmc.2005.01.061openalex-snapshot
In silico ADME modelling: prediction models for blood–brain barrier permeation using a systematic variable selection method
inferred← citeshttps://doi.org/10.1016/j.bmc.2005.05.020openalex-snapshot
Benzo[1,2-c]1,2,5-oxadiazole N-oxide derivatives as potential antitrypanosomal drugs. Part 3: Substituents-clustering methodology in the search for new active compounds
inferred← citeshttps://doi.org/10.1016/j.bmc.2005.10.020openalex-snapshot
Theoretical study of structure, pKa, lipophilicity, solubility, absorption, and polar surface area of some centrally acting antihypertensives
inferred← citeshttps://doi.org/10.1016/j.bmc.2006.03.012openalex-snapshot
Correlation of blood–brain penetration using structural descriptors
inferred← citeshttps://doi.org/10.1016/j.bmc.2009.05.056openalex-snapshot
Synthesis and biological evaluation of 11C-labeled β-galactosyl triazoles as potential PET tracers for in vivo LacZ reporter gene imaging
inferred← citeshttps://doi.org/10.1016/j.bmc.2011.11.068openalex-snapshot
Antioxidant properties of 4-quinolones and structurally related flavones
inferred← citeshttps://doi.org/10.1016/j.bmc.2012.04.062openalex-snapshot
Early phase drug discovery: Cheminformatics and computational techniques in identifying lead series
inferred← citeshttps://doi.org/10.1016/j.bmc.2012.11.039openalex-snapshot
Design, synthesis, and evaluation of a water-soluble antofine analogue with high antiproliferative and antitumor activity
inferred← citeshttps://doi.org/10.1016/j.bmc.2015.07.021openalex-snapshot
Synthesis, nicotinic acetylcholine receptor binding, in vitro and in vivo pharmacology properties of 3′-(substituted pyridinyl)-deschloroepibatidine analogs
inferred← citeshttps://doi.org/10.1016/j.bmc.2015.08.025openalex-snapshot
Design, synthesis, and pharmacological evaluation of JDTic analogs to examine the significance of the 3- and 4-methyl substituents
inferred← citeshttps://doi.org/10.1016/j.bmc.2016.06.029openalex-snapshot
Design, synthesis, and pharmacological evaluation of JDTic analogs to examine the significance of replacement of the 3-hydroxyphenyl group with pyridine or thiophene bioisosteres
inferred← citeshttps://doi.org/10.1016/j.bmc.2018.11.033openalex-snapshot
Design, synthesis and anticonvulsant evaluation of fluorinated benzyl amino enaminones
inferred← citeshttps://doi.org/10.1016/j.bmcl.2005.06.089openalex-snapshot
Identification of ortho-amino benzamides and nicotinamides as MCHr1 antagonists
inferred← citeshttps://doi.org/10.1016/j.bmcl.2007.04.044openalex-snapshot
Structure–activity relationships of SERMs optimized for uterine antagonism and ovarian safety
inferred← citeshttps://doi.org/10.1016/j.bmcl.2013.08.029openalex-snapshot
Setting expectations in molecular optimizations: Strengths and limitations of commonly used composite parameters
inferred← citeshttps://doi.org/10.1016/j.brainres.2011.10.009openalex-snapshot
Influence of time to achieve substrate distribution equilibrium between brain tissue and blood on quantitation of the blood–brain barrier P-glycoprotein effect
inferred← citeshttps://doi.org/10.1016/j.ccr.2012.03.008openalex-snapshot
The art of building multifunctional metal-binding agents from basic molecular scaffolds for the potential application in neurodegenerative diseases
inferred← citeshttps://doi.org/10.1016/j.chemolab.2004.09.005openalex-snapshot
Correlation ranking procedure for factor selection in PC-ANN modeling and application to ADMETox evaluation
inferred← citeshttps://doi.org/10.1016/j.chemolab.2011.10.003openalex-snapshot
Classification of central nervous system agents by least squares support vector machine based on their structural descriptors: A comparative study
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2023.138649openalex-snapshot
In silico assessment of risks associated with pesticides exposure during pregnancy
inferred← citeshttps://doi.org/10.1016/j.chroma.2011.04.068openalex-snapshot
Solvation parameters. Part 5: Physicochemical interpretation of experimental solvent values for stationary phases of gas–liquid chromatography
inferred← citeshttps://doi.org/10.1016/j.cmpb.2009.03.006openalex-snapshot
A prediction model for blood–brain barrier permeation and analysis on its parameter biologically
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2025.108565openalex-snapshot
Synthesis, In Vitro, and In Silico studies of imide derivatives of phthalic anhydride as potential antimicrobial agents
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2025.110366openalex-snapshot
A novel in silico approach for predicting unbound brain-to-plasma ratio using machine learning-based support vector regression
inferred← citeshttps://doi.org/10.1016/j.csbj.2021.07.041openalex-snapshot
Neuroprotective derivatives of tacrine that target NMDA receptor and acetyl cholinesterase – Design, synthesis and biological evaluation
inferred← citeshttps://doi.org/10.1016/j.drudis.2007.10.005openalex-snapshot
The highly permeable blood–brain barrier: an evaluation of current opinions about brain uptake capacity
inferred← citeshttps://doi.org/10.1016/j.drudis.2009.07.009openalex-snapshot
Brain drug targeting: a computational approach for overcoming blood–brain barrier
inferred← citeshttps://doi.org/10.1016/j.drudis.2015.09.010openalex-snapshot
A new paradigm for navigating compound property related drug attrition
inferred← citeshttps://doi.org/10.1016/j.drudis.2019.04.002openalex-snapshot
Ocular biopharmaceutics: impact of modeling and simulation on topical ophthalmic formulation development
inferred← citeshttps://doi.org/10.1016/j.dyepig.2022.110699openalex-snapshot
A novel fluorescent bis-lactam scaffold presenting high photostability and brightness
inferred← citeshttps://doi.org/10.1016/j.ejmech.2007.11.011openalex-snapshot
In silico prediction of brain and CSF permeation of small molecules using PLS regression models
inferred← citeshttps://doi.org/10.1016/j.ejmech.2008.12.003openalex-snapshot
Molecular properties of psychopharmacological drugs determining non-competitive inhibition of 5-HT3A receptors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2009.11.034openalex-snapshot
Neural computational prediction of oral drug absorption based on CODES 2D descriptors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2014.10.001openalex-snapshot
PASS-assisted design, synthesis and antioxidant evaluation of new butylated hydroxytoluene derivatives
inferred← citeshttps://doi.org/10.1016/j.ejmech.2014.10.045openalex-snapshot
Comparative (Q)SAR analysis of benzodiazepine derivatives with different biological activity
inferred← citeshttps://doi.org/10.1016/j.ejmech.2016.01.054openalex-snapshot
Design, synthesis, pharmacological evaluation, and docking study of new acridone-based 1,2,4-oxadiazoles as potential anticonvulsant agents
inferred← citeshttps://doi.org/10.1016/j.ejmech.2016.11.021openalex-snapshot
Design, synthesis and SAR analysis of potent BACE1 inhibitors: Possible lead drug candidates for Alzheimer's disease
inferred← citeshttps://doi.org/10.1016/j.ejmech.2017.06.020openalex-snapshot
2-Substituted-thio- N -(4-substituted-thiazol/1 H -imidazol-2-yl)acetamides as BACE1 inhibitors: Synthesis, biological evaluation and docking studies
inferred← citeshttps://doi.org/10.1016/j.ejmech.2017.08.021openalex-snapshot
A novel class of thiosemicarbazones show multi-functional activity for the treatment of Alzheimer's disease
inferred← citeshttps://doi.org/10.1016/j.ejmech.2017.11.069openalex-snapshot
A minimalistic approach to develop new anti-apicomplexa polyamines analogs
inferred← citeshttps://doi.org/10.1016/j.ejmech.2018.07.056openalex-snapshot
Multi-target-directed ligands for Alzheimer's disease: Discovery of chromone-based monoamine oxidase/cholinesterase inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2019.01.055openalex-snapshot
Fine-tuning the neuroprotective and blood-brain barrier permeability profile of multi-target agents designed to prevent progressive mitochondrial dysfunction
inferred← citeshttps://doi.org/10.1016/j.ejmech.2019.02.001openalex-snapshot
Synthesis and evaluation of novel GSK-3β inhibitors as multifunctional agents against Alzheimer's disease
inferred← citeshttps://doi.org/10.1016/j.ejmech.2019.03.044openalex-snapshot
Structure-activity relationship studies of (E)-3,4-dihydroxystyryl alkyl sulfones as novel neuroprotective agents based on improved antioxidant, anti-inflammatory activities and BBB permeability
inferred← citeshttps://doi.org/10.1016/j.ejmech.2019.04.026openalex-snapshot
Benzoic acid-derived nitrones: A new class of potential acetylcholinesterase inhibitors and neuroprotective agents
inferred← citeshttps://doi.org/10.1016/j.ejmech.2019.05.062openalex-snapshot
Investigating 1,2,3,4,5,6-hexahydroazepino[4,3-b]indole as scaffold of butyrylcholinesterase-selective inhibitors with additional neuroprotective activities for Alzheimer's disease
inferred← citeshttps://doi.org/10.1016/j.ejmech.2019.111770openalex-snapshot
Design of novel monoamine oxidase-B inhibitors based on piperine scaffold: Structure-activity-toxicity, drug-likeness and efflux transport studies
inferred← citeshttps://doi.org/10.1016/j.ejmech.2022.114216openalex-snapshot
A multifunctional anti-AD approach: Design, synthesis, X-ray crystal structure, biological evaluation and molecular docking of chrysin derivatives
inferred← citeshttps://doi.org/10.1016/j.ejmech.2022.114507openalex-snapshot
Design and synthesis of chromone-based monoamine oxidase B inhibitors with improved drug-like properties
inferred← citeshttps://doi.org/10.1016/j.ejmech.2022.114740openalex-snapshot
Boosting caffeic acid performance as antioxidant and monoamine oxidase B/catechol-O-methyltransferase inhibitor
inferred← citeshttps://doi.org/10.1016/j.ejmech.2022.115038openalex-snapshot
Investigation of morpholine isosters for the development of a potent, selective and metabolically stable mTOR kinase inhibitor
inferred← citeshttps://doi.org/10.1016/j.ejmech.2025.117236openalex-snapshot
Synthesis and biological evaluation of novel pyrrolo[2,3-b]pyridine derivatives as potent GSK-3β inhibitors for treating Alzheimer's disease
inferred← citeshttps://doi.org/10.1016/j.ejmech.2026.119184openalex-snapshot
Design, synthesis, and biological evaluation of novel brain-penetrant PARP7 inhibitors for the treatment of ischemic stroke
inferred← citeshttps://doi.org/10.1016/j.ejpb.2004.05.003openalex-snapshot
Applying pattern recognition methods and structure property correlations to determine drug carrier potential of nicotinic acid and analogize to dihydropyridine
inferred← citeshttps://doi.org/10.1016/j.ejpb.2008.05.005openalex-snapshot
Predicting blood–brain barrier penetration from molecular weight and number of polar atoms
inferred← citeshttps://doi.org/10.1016/j.ejps.2003.08.003openalex-snapshot
Blood–brain barrier transport of synthetic adenosine A1 receptor agonists in vitro: structure transport relationships
inferred← citeshttps://doi.org/10.1016/j.ejps.2004.05.009openalex-snapshot
Drug permeation in biomembranes
inferred← citeshttps://doi.org/10.1016/j.envpol.2018.07.040openalex-snapshot
Preliminary test on the distribution, hydrolyzation and excretion of aluminum dialkyl phosphinate flame retardants in rats
inferred← citeshttps://doi.org/10.1016/j.eswa.2023.122949openalex-snapshot
Hitting stride by degrees: Fine grained molecular generation via diffusion model
inferred← citeshttps://doi.org/10.1016/j.freeradbiomed.2020.02.030openalex-snapshot
Semisynthetic quercetin-quinone mitigates BV-2 microglia activation through modulation of Nrf2 pathway
inferred← citeshttps://doi.org/10.1016/j.ijpharm.2007.09.020openalex-snapshot
Electromagnetic interference in the permeability of saquinavir across the blood–brain barrier using nanoparticulate carriers
inferred← citeshttps://doi.org/10.1016/j.ijpharm.2010.05.037openalex-snapshot
Application of PAMPA-models to predict BBB permeability including efflux ratio, plasma protein binding and physicochemical parameters
inferred← citeshttps://doi.org/10.1016/j.ijpharm.2012.08.023openalex-snapshot
Novel codrugs with GABAergic activity for dopamine delivery in the brain
inferred← citeshttps://doi.org/10.1016/j.ijpharm.2019.02.008openalex-snapshot
Entry of therapeutics into the brain: Influence of exposed polarity calculated in silico and measured in vitro by supercritical fluid chromatography
inferred← citeshttps://doi.org/10.1016/j.jconrel.2018.01.024openalex-snapshot
In vitro models and systems for evaluating the dynamics of drug delivery to the healthy and diseased brain
inferred← citeshttps://doi.org/10.1016/j.jmgm.2004.03.009openalex-snapshot
Modelling in vitro hepatotoxicity using molecular interaction fields and SIMCA
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