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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
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Molecular Connectivity in Chemistry and Drug Research
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Relationship between immobilised artificial membrane chromatographic retention and the brain penetration of structurally diverse drugs
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Classical and Three-Dimensional QSAR in Agrochemistry
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QSAR studies on drugs acting at the central nervous system
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Relationship of octanol/water partition coefficient and molecular weight to rat brain capillary permeability
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Renin inhibitors containing .psi.[CH2O] pseudopeptide inserts
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Computation of Brain−Blood Partitioning of Organic Solutes via Free Energy Calculations
inferredcites →https://doi.org/10.1021/js970439yopenalex-snapshot
Theoretical Calculation and Prediction of Brain–Blood Partitioning of Organic Solutes Using MolSurf Parametrization and PLS Statistics
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Predicting Blood-Brain Transport of Drugs: A Computational Approach
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A method to determine the ability of drugs to diffuse through the blood-brain barrier.
inferredcites →https://doi.org/10.1080/00401706.1978.10489693openalex-snapshot
Cross-Validatory Estimation of the Number of Components in Factor and Principal Components Models
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P-glycoprotein in the blood-brain barrier of mice influences the brain penetration and pharmacological activity of many drugs.
inferredcites →https://doi.org/10.2533/chimia.1992.299openalex-snapshot
Hydrogen-Bonding Capacity and Brain Penetration
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Brain drug delivery and blood–brain barrier transport
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ChemInform Abstract: Prediction of the Brain—Blood Distribution of a Large Set of Drugs from Structurally Derived Descriptors Using Partial Least‐Squares (PLS) Modeling.
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Comparative Study of Machine-Learning and Chemometric Tools for Analysis of In-Vivo High-Throughput Screening Data
inferred← citeshttps://doi.org/10.1021/ci900384copenalex-snapshot
Insights for Predicting Blood-Brain Barrier Penetration of CNS Targeted Molecules Using QSPR Approaches
inferred← citeshttps://doi.org/10.1021/cr030440jopenalex-snapshot
Modeling Kinetics of Subcellular Disposition of Chemicals
inferred← citeshttps://doi.org/10.1021/jf063020eopenalex-snapshot
QSAR Study for the Soybean 15-Lipoxygenase Inhibitory Activity of Organosulfur Compounds Derived from the Essential Oil of Garlic
inferred← citeshttps://doi.org/10.1021/ml300029aopenalex-snapshot
Getting the MAX out of Computational Models: The Prediction of Unbound-Brain and Unbound-Plasma Maximum Concentrations
inferred← citeshttps://doi.org/10.1021/mp300570zopenalex-snapshot
Confounding Parameters in Preclinical Assessment of Blood–Brain Barrier Permeation: An Overview With Emphasis on Species Differences and Effect of Disease States
inferred← citeshttps://doi.org/10.1021/tx049652hopenalex-snapshot
Prediction of Genotoxicity of Chemical Compounds by Statistical Learning Methods
inferred← citeshttps://doi.org/10.1023/a:1008192010023openalex-snapshot
Lipophilicity in PK design: methyl, ethyl, futile
inferred← citeshttps://doi.org/10.1023/a:1012240703377openalex-snapshot
Prediction of blood-brain partitioning using Monte Carlo simulations of molecules in water
inferred← citeshttps://doi.org/10.1023/a:1020792909928openalex-snapshot
Predicting Blood–Brain Barrier Partitioning of Organic Molecules Using Membrane–Interaction QSAR Analysis
inferred← citeshttps://doi.org/10.1023/a:1022647903205openalex-snapshot
Computation of Log BB Values for Compounds Transported Through Carrier-Mediated Mechanisms Using in Vitro Permeability Data from Brain Microvessel Endothelial Cell (BMEC) Monolayers
inferred← citeshttps://doi.org/10.1023/a:1027359714663openalex-snapshot
Prediction of blood–brain barrier permeation using quantum chemically derived information
inferred← citeshttps://doi.org/10.1023/b:jcam.0000017372.32162.37openalex-snapshot
Computational models to predict blood–brain barrier permeation and CNS activity
inferred← citeshttps://doi.org/10.1038/s41598-017-12082-3openalex-snapshot
Pharmacological use of a novel scaffold, anomeric N,N-diarylamino tetrahydropyran: molecular similarity search, chemocentric target profiling, and experimental evidence
inferred← citeshttps://doi.org/10.1039/b004291iopenalex-snapshot
Solvation descriptors for ferrocene, and the estimation of some physicochemical and biochemical properties
inferred← citeshttps://doi.org/10.1039/c2md20233fopenalex-snapshot
Pharmacokinetics of bendamustine in the central nervous system: chemoinformatic screening followed by validation in a murine model
inferred← citeshttps://doi.org/10.1039/c3md00094jopenalex-snapshot
An integrated approach to the discovery of potent agelastatin A analogues for brain tumors: chemical synthesis and biological, physicochemical and CNS pharmacokinetic analyses
inferred← citeshttps://doi.org/10.1039/c3ra43754jopenalex-snapshot
ConMedNP: a natural product library from Central African medicinal plants for drug discovery
inferred← citeshttps://doi.org/10.1080/08927022.2020.1726911openalex-snapshot
Novel potential inhibitor discovery against tyrosyl-tRNA synthetase fromStaphylococcus aureusby virtual screening, molecular dynamics, MMPBSA and QMMM simulations
inferred← citeshttps://doi.org/10.1080/10629360410001665857openalex-snapshot
Data evaluations and quantitative predictive models for vapor pressures of polycyclic aromatic hydrocarbons at different temperatures
inferred← citeshttps://doi.org/10.1080/10629360410001724932openalex-snapshot
Quantitative structure–property relationships on direct photolysis of PCDD/F s on surfaces of fly ash
inferred← citeshttps://doi.org/10.1080/10629360701428755openalex-snapshot
DFT study on the structure-toxicity relationship of dioxin compounds using PLS analysis
inferred← citeshttps://doi.org/10.1080/10629360902724127openalex-snapshot
A modified uncorrelated linear discriminant analysis model coupled with recursive feature elimination for the prediction of bioactivity
inferred← citeshttps://doi.org/10.1080/1062936x.2014.994562openalex-snapshot
Qualitative and quantitative structure–activity relationship modelling for predicting blood-brain barrier permeability of structurally diverse chemicals
inferred← citeshttps://doi.org/10.1080/14737175.2016.1202761openalex-snapshot
Blood-brain barrier, cytotoxic chemotherapies and glioblastoma
inferred← citeshttps://doi.org/10.1080/14756366.2019.1571272openalex-snapshot
4-(3-Nitrophenyl)thiazol-2-ylhydrazone derivatives as antioxidants and selective hMAO-B inhibitors: synthesis, biological activity and computational analysis
inferred← citeshttps://doi.org/10.1080/17425255.2024.2366385openalex-snapshot
Investigative analysis of blood–brain barrier penetrating potential of electronic nicotine delivery systems (e-cigarettes) chemicals using predictive computational models
inferred← citeshttps://doi.org/10.1089/10665270260518317openalex-snapshot
Predicting CNS Permeability of Drug Molecules: Comparison of Neural Network and Support Vector Machine Algorithms
inferred← citeshttps://doi.org/10.1093/bioinformatics/btaa918openalex-snapshot
LightBBB: computational prediction model of blood–brain-barrier penetration based on LightGBM
inferred← citeshttps://doi.org/10.1101/2023.01.13.523909openalex-snapshot
Computational study of Piper betle L. phytocompounds by insilico and ADMET analysis for prediction of potential xanthine oxidase inhibitory activity
inferred← citeshttps://doi.org/10.1111/j.1745-7254.2005.00068.xopenalex-snapshot
Predictive model of blood-brain barrier penetration of organic compounds1
inferred← citeshttps://doi.org/10.1124/dmd.104.001222openalex-snapshot
RELATIONSHIP BETWEEN EXPOSURE AND NONSPECIFIC BINDING OF THIRTY-THREE CENTRAL NERVOUS SYSTEM DRUGS IN MICE
inferred← citeshttps://doi.org/10.1126/science.1096361openalex-snapshot
The Many Roles of Computation in Drug Discovery
inferred← citeshttps://doi.org/10.1134/s199075081302008xopenalex-snapshot
Computer modeling of blood brain barrier permeability for physiologically active compounds
inferred← citeshttps://doi.org/10.1142/s0219720016500050openalex-snapshot
A method to predict different mechanisms for blood–brain barrier permeability of CNS activity compounds in Chinese herbs using support vector machine
inferred← citeshttps://doi.org/10.1186/2191-2858-3-10openalex-snapshot
Assessing the pharmacokinetic profile of the CamMedNP natural products database: an in silico approach
inferred← citeshttps://doi.org/10.1186/2193-1801-2-353openalex-snapshot
An in silico evaluation of the ADMET profile of the StreptomeDB database
inferred← citeshttps://doi.org/10.1186/2193-9616-1-12openalex-snapshot
In silico drug metabolism and pharmacokinetic profiles of natural products from medicinal plants in the Congo basin
inferred← citeshttps://doi.org/10.1201/9780203219973.ch16openalex-snapshot
Lead search, selection and optimization in silico (virtual) screening
inferred← citeshttps://doi.org/10.1201/9780203642627.ch11openalex-snapshot
Prediction of Pharmacokinetic Parameters in Drug Design and Toxicology
inferred← citeshttps://doi.org/10.1208/s12248-018-0215-8openalex-snapshot
Improved Prediction of Blood–Brain Barrier Permeability Through Machine Learning with Combined Use of Molecular Property-Based Descriptors and Fingerprints
inferred← citeshttps://doi.org/10.1248/bpb.34.266openalex-snapshot
Prediction of Blood-Brain Distribution: Effect of Ionization
inferred← citeshttps://doi.org/10.1371/journal.pone.0078085openalex-snapshot
AfroDb: A Select Highly Potent and Diverse Natural Product Library from African Medicinal Plants
inferred← citeshttps://doi.org/10.1385/1-59259-802-1:261openalex-snapshot
Derivation and Applications of Molecular Descriptors Based on Approximate Surface Area
inferred← citeshttps://doi.org/10.14233/ajchem.2018.21356openalex-snapshot
Marine Sponge Derived Cyclic Peptides for Removal of Mercury
inferred← citeshttps://doi.org/10.1517/17425255.2012.677028openalex-snapshot
Strategies to minimize CNS toxicity:in vitrohigh-throughput assays and computational modeling
inferred← citeshttps://doi.org/10.1517/17460441.2013.748745openalex-snapshot
Advances in the molecular modeling and quantitative structure–activity relationship-based design for antihistamines
inferred← citeshttps://doi.org/10.15835/buasvmcn-hort:4446openalex-snapshot
Distribution Fitting 3. Analysis under Normality Assumption
inferred← citeshttps://doi.org/10.18097/pbmc20146002161openalex-snapshot
Computer modeling of blood brain barrier permeability of physiologically active compounds
inferred← citeshttps://doi.org/10.21203/rs.3.rs-2503574/v1openalex-snapshot
Benchmarking GNNs for Blood-Brain Barrier Permeability Prediction
inferred← citeshttps://doi.org/10.21203/rs.3.rs-633011/v1openalex-snapshot
Pharmacophore-based Virtual Screening From Phytocannabinoids for Anti-obesity Activity
inferred← citeshttps://doi.org/10.2174/0118715273328174241007060331openalex-snapshot
BBBper: A Machine Learning-based Online Tool for Blood-brain Barrier (BBB) Permeability Prediction
inferred← citeshttps://doi.org/10.2174/1568015054863864openalex-snapshot
A Review of Methods for Computational Prediction of Blood-Brain Partitioning
inferred← citeshttps://doi.org/10.2174/1570163054064666openalex-snapshot
Comprehensive Computational Assessment of ADME Properties Using Mapping Techniques
inferred← citeshttps://doi.org/10.2478/v10007-007-0036-2openalex-snapshot
Validation of topochemical models for the prediction of permeability through the blood-brain barrier
inferred← citeshttps://doi.org/10.2788/94537openalex-snapshot
Review of QSAR Models and Software Tools for predicting Biokinetic Properties
inferred← citeshttps://doi.org/10.3109/10799893.2014.948556openalex-snapshot
Structural insights of JAK2 inhibitors: pharmacophore modeling and ligand-based 3D-QSAR studies of pyrido-indole derivatives
inferred← citeshttps://doi.org/10.3389/fchem.2021.690707openalex-snapshot
Permeability Data of Organosulfur Garlic Compounds Estimated by Immobilized Artificial Membrane Chromatography: Correlation Across Several Biological Barriers
inferred← citeshttps://doi.org/10.3389/fphar.2022.1040838openalex-snapshot
Development of QSAR models to predict blood-brain barrier permeability
inferred← citeshttps://doi.org/10.3390/antiox11010112openalex-snapshot
Enantioselective Synthesis and Pharmacological Evaluation of Aza-CGP37157–Lipoic Acid Hybrids for the Treatment of Alzheimer’s Disease
inferred← citeshttps://doi.org/10.3390/i8200456openalex-snapshot
Internal Test Sets Studies in a Group of Antimalarials
inferred← citeshttps://doi.org/10.3390/ijms232415887openalex-snapshot
Combined Micellar Liquid Chromatography Technique and QSARs Modeling in Predicting the Blood–Brain Barrier Permeation of Heterocyclic Drug-like Compounds
inferred← citeshttps://doi.org/10.3390/molecules201018279openalex-snapshot
A Generally Applicable Computer Algorithm Based on the Group Additivity Method for the Calculation of Seven Molecular Descriptors: Heat of Combustion, LogPO/W, LogS, Refractivity, Polarizability, Toxicity and LogBB of Organic Compounds; Scope and Limits of Applicability
inferred← citeshttps://doi.org/10.3390/molecules22061027openalex-snapshot
Molecular Quantum Similarity, Chemical Reactivity and Database Screening of 3D Pharmacophores of the Protein Kinases A, B and G from Mycobacterium tuberculosis
inferred← citeshttps://doi.org/10.3390/molecules23102452openalex-snapshot
Discovery of CNS-Like D3R-Selective Antagonists Using 3D Pharmacophore Guided Virtual Screening
inferred← citeshttps://doi.org/10.3390/molecules25030487openalex-snapshot
Predicting the Blood-Brain Barrier Permeability of New Drug-Like Compounds via HPLC with Various Stationary Phases
inferred← citeshttps://doi.org/10.3390/ph16050661openalex-snapshot
In Silico-Motivated Discovery of Novel Potent Glycogen Synthase-3 Inhibitors: 1-(Alkyl/arylamino)-3H-naphtho[1,2,3-de]quinoline-2,7-dione Identified as a Scaffold for Kinase Inhibitor Development
inferred← citeshttps://doi.org/10.4018/978-1-60960-064-8.ch014openalex-snapshot
In Silico Prediction of Blood Brain Barrier Permeability
inferred← citeshttps://doi.org/10.4103/1735-5362.359431openalex-snapshot
Identification of new small molecules as dual FoxM1 and Hsp70 inhibitors using computational methods
inferred← citeshttps://doi.org/10.4155/tde.15.32openalex-snapshot
Molecular Determinants of blood–brain Barrier Permeation
inferred← citeshttps://doi.org/10.4172/jbb.s14-009openalex-snapshot
Optimization and Validation of an In Vitro Blood Brain Barrier Permeability Assay Using Artificial Lipid Membrane
inferred← citeshttps://doi.org/10.4236/ojapps.2017.710039openalex-snapshot
Use of Fluorescence and Reflectance Spectra for Predicting Okra (Abelmoschus esculentus) Yield and Macronutrient Contents of Leaves
inferred← citeshttps://doi.org/10.54085/ap.trips.2022.11.1.6openalex-snapshot
Potential inhibitor of Camellia sinensis (L.) O. Kuntze phytochemicals on hepatitis C virus NS5B: In silico approach
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