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In Silico Prediction of Blood–Brain Barrier Permeability of Compounds by Machine Learning and Resampling Methods

https://doi.org/10.1002/cmdc.201800533

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inferred← citeshttps://doi.org/10.1038/s43246-024-00721-yopenalex-snapshot

Device-assisted strategies for drug delivery across the blood-brain barrier to treat glioblastoma

inferred← citeshttps://doi.org/10.1039/d2ob00003bopenalex-snapshot

BF 3 ·OEt 2 catalyzed decarbonylative arylation/C–H functionalization of diazoamides with arylaldehydes: synthesis of substituted 3-aryloxindoles

inferred← citeshttps://doi.org/10.1039/d5cs01323bopenalex-snapshot

Stimuli-responsive nanoplatforms for central nervous system disorders: integrating delivery, modulation, and imaging

inferred← citeshttps://doi.org/10.1080/00387010.2025.2505185openalex-snapshot

Synthesis, computational profiling, and anti-inflammatory potential of a thymol-mefenamic acid hybrid derivative

inferred← citeshttps://doi.org/10.1080/07391102.2022.2046640openalex-snapshot

In silico screening of the effectiveness of natural compounds from algae as SARS-CoV-2 inhibitors: molecular docking, ADMT profile and molecular dynamic studies

inferred← citeshttps://doi.org/10.1080/07391102.2023.2293265openalex-snapshot

Integrating machine learning and high throughput screening for the discovery of allosteric AKT1 inhibitors

inferred← citeshttps://doi.org/10.1080/07391102.2024.2326671openalex-snapshot

ANN multi-layer perceptron for prediction of blood–brain barrier permeable compounds for central nervous system therapeutics

inferred← citeshttps://doi.org/10.1080/1062936x.2023.2230868openalex-snapshot

Utilizing machine learning techniques to predict the blood-brain barrier permeability of compounds detected using LCQTOF-MS in Malaysian Kelulut honey

inferred← citeshttps://doi.org/10.1080/14756366.2021.1978081openalex-snapshot

Discovery of benzamide-hydroxypyridinone hybrids as potent multi-targeting agents for the treatment of Alzheimer's disease

inferred← citeshttps://doi.org/10.1080/20415990.2026.2682695openalex-snapshot

Current modeling approaches for drug delivery to the central nervous system

inferred← citeshttps://doi.org/10.1089/biores.2019.0026openalex-snapshot

Prediction of Drug Permeability Using In Vitro Blood–Brain Barrier Models with Human Induced Pluripotent Stem Cell-Derived Brain Microvascular Endothelial Cells

inferred← citeshttps://doi.org/10.1093/bib/bbac357openalex-snapshot

A merged molecular representation deep learning method for blood–brain barrier permeability prediction

inferred← citeshttps://doi.org/10.1093/bib/bbaf679openalex-snapshot

graphB3—an interpretable graph learning approach for predicting blood–brain barrier permeability

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/10.1093/bioinformatics/btab301openalex-snapshot

Optimizing blood–brain barrier permeation through deep reinforcement learning for de novo drug design

inferred← citeshttps://doi.org/10.1093/bioinformatics/btac211openalex-snapshot

Relational graph convolutional networks for predicting blood–brain barrier penetration of drug molecules

inferred← citeshttps://doi.org/10.1093/bioinformatics/btad577openalex-snapshot

A machine learning-based quantitative model (LogBB_Pred) to predict the blood–brain barrier permeability (logBB value) of drug compounds

inferred← citeshttps://doi.org/10.1101/2024.05.31.596763openalex-snapshot

Protein Coronas Derived from Cerebrospinal Fluid Enhance the Interactions Between Nanoparticles and Brain Cells

inferred← citeshttps://doi.org/10.1109/access.2020.2990375openalex-snapshot

Feature Extraction Methods in Quantitative Structure–Activity Relationship Modeling: A Comparative Study

inferred← citeshttps://doi.org/10.1109/access.2020.3047375openalex-snapshot

Auto-KPCA: A Two-Step Hybrid Feature Extraction Technique for Quantitative Structure–Activity Relationship Modeling

inferred← citeshttps://doi.org/10.1109/access.2020.3047852openalex-snapshot

Prediction of Blood-Brain Barrier Permeability of Compounds by Fusing Resampling Strategies and eXtreme Gradient Boosting

inferred← citeshttps://doi.org/10.1109/access.2022.3233110openalex-snapshot

Re-Routing Drugs to Blood Brain Barrier: A Comprehensive Analysis of Machine Learning Approaches With Fingerprint Amalgamation and Data Balancing

inferred← citeshttps://doi.org/10.1109/access.2023.3272987openalex-snapshot

Investigating the Use of Machine Learning Models to Understand the Drugs Permeability Across Placenta

inferred← citeshttps://doi.org/10.1109/bibm66473.2025.11357198openalex-snapshot

Multi-Relational Graph Neural Network with Collaborative Constraints for Predicting Blood-Brain Barrier Permeability of Small Molecule Drugs

inferred← citeshttps://doi.org/10.1109/embc48229.2022.9871431openalex-snapshot

Phenotypes based Classification of Blood-Brain-Barrier Drugs using Feature Selection Methods and Extreme Gradient Boosting

inferred← citeshttps://doi.org/10.1109/iccais48893.2020.9096747openalex-snapshot

Autoencoder-based Dimensionality Reduction for QSAR Modeling

inferred← citeshttps://doi.org/10.1134/s0006297921060122openalex-snapshot

Blood–Brain Barrier Breakdown in Stress and Neurodegeneration: Biochemical Mechanisms and New Models for Translational Research

inferred← citeshttps://doi.org/10.1134/s1068162024605391openalex-snapshot

Exploration of a Novel Indole/Pyrazole Scaffold as a Promising Dual α-Glucosidase and α-Amylase Inhibitor: an In Vitro, In Vivo and In Silico Approach Toward Antidiabetic Drug Design

inferred← citeshttps://doi.org/10.1142/s2737416522500302openalex-snapshot

IMPDB: Indian Medicinal Phytochemical Database Curated for Drug Designing

inferred← citeshttps://doi.org/10.1145/3487664.3487756openalex-snapshot

An Empirical Comparison of Machine and Deep Learning Algorithms’ Performance on Chemical Data

inferred← citeshttps://doi.org/10.1146/annurev-pharmtox-051921-023255openalex-snapshot

Artificial Intelligence and Machine Learning for Lead-to-Candidate Decision-Making and Beyond

inferred← citeshttps://doi.org/10.1155/2020/8413713openalex-snapshot

Pleiotropic Properties of Amphiphilic Dihydropyridines, Dihydropyridones, and Aminovinylcarbonyl Compounds

inferred← citeshttps://doi.org/10.1186/s12915-025-02419-0openalex-snapshot

DeepB3Pred: blood–brain barrier peptide predictor using stacked BiGRU model with novel features

inferred← citeshttps://doi.org/10.1186/s12920-020-00759-0openalex-snapshot

Cancer gene expression profiles associated with clinical outcomes to chemotherapy treatments

inferred← citeshttps://doi.org/10.1186/s13321-022-00648-xopenalex-snapshot

Improving VAE based molecular representations for compound property prediction

inferred← citeshttps://doi.org/10.1186/s13321-024-00931-zopenalex-snapshot

Comprehensive benchmarking of computational tools for predicting toxicokinetic and physicochemical properties of chemicals

inferred← citeshttps://doi.org/10.1208/s12248-025-01059-0openalex-snapshot

GCN-BBB: Deep Learning Blood-Brain Barrier (BBB) Permeability PharmacoAnalytics with Graph Convolutional Neural (GCN) Network

inferred← citeshttps://doi.org/10.14233/ajchem.2021.23186openalex-snapshot

MCF-7 Human Breast Adenocarcinoma Anticancer and Antimicrobial, in silico Docking and ADME Prediction Studies of Furan Moiety Containing Substituted 2-Aminopyrimidine Derivatives

inferred← citeshttps://doi.org/10.14569/ijacsa.2023.0141251openalex-snapshot

A Computational Prediction Model of Blood-Brain Barrier Penetration Based on Machine Learning Approaches

inferred← citeshttps://doi.org/10.21203/rs.3.rs-10069539/v1openalex-snapshot

LGBM-BBB: A Web-Server for Blood-Brain Barrier Permeability Prediction using Winsorized Feature Engineering and Mathew Correlation Coefficient Threshold Optimisation

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-29117/v1openalex-snapshot

A machine learning model for the prediction of drug permeability across the Blood-Brain Barrier: a comparative approach

inferred← citeshttps://doi.org/10.21203/rs.3.rs-3016363/v1openalex-snapshot

Unraveling the Intricacies of Nanoparticle Targeting of Brain Therapeutics for Enhanced Efficacy

inferred← citeshttps://doi.org/10.21203/rs.3.rs-4269009/v1openalex-snapshot

Identification of Natural Product Inhibitors Targeting Dengue Capsid Protein Using an Open-Access Artificial Intelligence-Based Drug Discovery Methodology

inferred← citeshttps://doi.org/10.21203/rs.3.rs-6090672/v1openalex-snapshot

Molecular Insights into AG73@Syndecan-4 Interactions: Implications for Cancer Cell Adhesion, Migration, and Therapeutic Potential

inferred← citeshttps://doi.org/10.21522/tijph.2013.09.04openalex-snapshot

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/10.2174/0118741045417056260121185145openalex-snapshot

QSAR and Docking Based Screeningof Pyrrolidine Derivatives as Matrix Metalloproteinase-2 Inhibitors

inferred← citeshttps://doi.org/10.2174/0929867329666220819122205openalex-snapshot

Application of Machine Learning Technology in the Prediction of ADME- Related Pharmacokinetic Parameters

inferred← citeshttps://doi.org/10.2174/1389200223666220817115003openalex-snapshot

Dysfunction of ABC Transporters at the Surface of BBB: Potential Implications in Intractable Epilepsy and Applications of Nanotechnology Enabled Drug Delivery

inferred← citeshttps://doi.org/10.2174/1389201020666190821145346openalex-snapshot

Blood Brain Barrier Permeability Prediction Using Machine Learning Techniques: An Update

inferred← citeshttps://doi.org/10.2174/1573409919666230123150013openalex-snapshot

Molecular Docking, ADMET Analysis and Molecular Dynamics (MD) Simulation to Identify Synthetic Isoquinolines as Potential Inhibitors of SARS-CoV-2 MPRO

inferred← citeshttps://doi.org/10.2174/1574893618666230316122534openalex-snapshot

Exploring the Hepatotoxicity of Drugs through Machine Learning and Network Toxicological Methods

inferred← citeshttps://doi.org/10.2174/2210299x01666230223104508openalex-snapshot

Decoding Artificial Intelligence in Neuroscience: Applications Beyond Diagnosis

inferred← citeshttps://doi.org/10.23917/pharmacon.v20i2.19911openalex-snapshot

Virtual Screening to Identification The Active Compounds from Kratom (Mitragyna speciosa) as Analgetics

inferred← citeshttps://doi.org/10.30895/2312-7821-2023-11-4-390-408openalex-snapshot

In Silico Prediction of Toxicological and Pharmacokinetic Characteristics of Medicinal Compounds

inferred← citeshttps://doi.org/10.31557/apjcp.2024.25.3.839openalex-snapshot

A Comparative Analysis on the Potential Anticancer Properties of Tetrahydrocannabinol, Cannabidiol, and Tetrahydrocannabivarin Compounds Through In Silico Approach

inferred← citeshttps://doi.org/10.31857/s0320972521060130openalex-snapshot

Повреждение гематоэнцефалического барьера при стрессе и нейродегенерации: биохимические механизмы и новые модели для трансляционных исследований

inferred← citeshttps://doi.org/10.3389/fnins.2022.858126openalex-snapshot

DeePred-BBB: A Blood Brain Barrier Permeability Prediction Model With Improved Accuracy

inferred← citeshttps://doi.org/10.3389/fnume.2022.853475openalex-snapshot

The Application of in silico Methods for Prediction of Blood-Brain Barrier Permeability of Small Molecule PET Tracers

inferred← citeshttps://doi.org/10.3389/fonc.2019.00658openalex-snapshot

New Paradigm of Machine Learning (ML) in Personalized Oncology: Data Trimming for Squeezing More Biomarkers From Clinical Datasets

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/brainsci11111411openalex-snapshot

LINCS Dataset-Based Repositioning of Dutasteride as an Anti-Neuroinflammation Agent

inferred← citeshttps://doi.org/10.3390/cancers14143506openalex-snapshot

Multi-Targeting Approach in Glioblastoma Using Computer-Assisted Drug Discovery Tools to Overcome the Blood–Brain Barrier and Target EGFR/PI3Kp110β Signaling

inferred← citeshttps://doi.org/10.3390/ecb2021-10273openalex-snapshot

FLOating-Window Projective Separator (FloWPS) Machine Learning Approach to Predict Individual Clinical Efficiency of Cancer Drugs

inferred← citeshttps://doi.org/10.3390/ijms21030713openalex-snapshot

Flexible Data Trimming Improves Performance of Global Machine Learning Methods in Omics-Based Personalized Oncology

inferred← citeshttps://doi.org/10.3390/ijms24031815openalex-snapshot

Recent Studies of Artificial Intelligence on In Silico Drug Distribution Prediction

inferred← citeshttps://doi.org/10.3390/ijms262211228openalex-snapshot

Feature-Guided Machine Learning for Studying Passive Blood–Brain Barrier Permeability to Aid Drug Discovery

inferred← citeshttps://doi.org/10.3390/ijms27010328openalex-snapshot

Integrative Profiling for BBB Permeability Using Capillary Electrochromatography, Experimental Physicochemical Parameters, and Ensemble Machine Learning

inferred← citeshttps://doi.org/10.3390/jfb17080377openalex-snapshot

Advances in Machine Learning-Enhanced PBPK Models for Brain-Targeted Drug Delivery via Nanocarriers: A Comprehensive Review

inferred← citeshttps://doi.org/10.3390/ma15030804openalex-snapshot

Applications of Phyto-Nanotechnology for the Treatment of Neurodegenerative Disorders

inferred← citeshttps://doi.org/10.3390/membranes13040416openalex-snapshot

New Meloxicam Derivatives—Synthesis and Interaction with Phospholipid Bilayers Measured by Differential Scanning Calorimetry and Fluorescence Spectroscopy

inferred← citeshttps://doi.org/10.3390/molecules25245901openalex-snapshot

Towards Deep Neural Network Models for the Prediction of the Blood–Brain Barrier Permeability for Diverse Organic Compounds

inferred← citeshttps://doi.org/10.3390/molecules26247428openalex-snapshot

Prediction of Blood-Brain Barrier Penetration (BBBP) Based on Molecular Descriptors of the Free-Form and In-Blood-Form Datasets

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/molecules28041663openalex-snapshot

Comparative Studies on Resampling Techniques in Machine Learning and Deep Learning Models for Drug-Target Interaction Prediction

inferred← citeshttps://doi.org/10.3390/molecules29081826openalex-snapshot

Expanding Predictive Capacities in Toxicology: Insights from Hackathon-Enhanced Data and Model Aggregation

inferred← citeshttps://doi.org/10.3390/nano11102632openalex-snapshot

Advances in Non-Animal Testing Approaches towards Accelerated Clinical Translation of Novel Nanotheranostic Therapeutics for Central Nervous System Disorders

inferred← citeshttps://doi.org/10.3390/ph16121709openalex-snapshot

Synthesis, Antimalarial, Antileishmanial, and Cytotoxicity Activities and Preliminary In Silico ADMET Studies of 2-(7-Chloroquinolin-4-ylamino)ethyl Benzoate Derivatives

inferred← citeshttps://doi.org/10.3390/ph18020217openalex-snapshot

Computational Modeling of Pharmaceuticals with an Emphasis on Crossing the Blood–Brain Barrier

inferred← citeshttps://doi.org/10.3390/ph18060773openalex-snapshot

A Classification-Based Blood–Brain Barrier Model: A Comparative Approach

inferred← citeshttps://doi.org/10.3390/pharmaceutics14050943openalex-snapshot

Drug-Induced Immune Thrombocytopenia Toxicity Prediction Based on Machine Learning

inferred← citeshttps://doi.org/10.3390/pharmaceutics14112372openalex-snapshot

Synthesis and Anticancer Activity of Indole-Functionalized Derivatives of Betulin

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/10.3390/pharmaceutics17060695openalex-snapshot

Recent Insights into the Potential and Challenges of Sericin as a Drug Delivery Platform for Multiple Biomedical Applications

inferred← citeshttps://doi.org/10.36948/ijfmr.2023.v05i02.2693openalex-snapshot

Pathophysiology of Stroke: A Molecular Mechanism Perspective

inferred← citeshttps://doi.org/10.37796/2211-8039.1474openalex-snapshot

Artificial intelligence-driven prediction and validation of blood-brain barrier permeability and absorption, distribution, metabolism, excretion profiles in Natural Product Research Laboratory compounds

inferred← citeshttps://doi.org/10.37934/araset.33.2.269276openalex-snapshot

Prediction of Blood-Brain Barrier Permeability of Compounds by Machine Learning Algorithms

inferred← citeshttps://doi.org/10.4236/cc.2023.114006openalex-snapshot

DFT-Based Chemical Reactivity Descriptors, Pharmacokinetics and Molecular Docking Studies of Thymidine Derivatives

inferred← citeshttps://doi.org/10.51847/8rcghc7ekqopenalex-snapshot

Attention-Based Models for Blood–Brain Barrier Permeability Prediction Using Transporter and CNS Property Features.

inferred← citeshttps://doi.org/10.51847/llzl3rxj8ropenalex-snapshot

Multiscale Pharmacology of Natural Products: Linking Molecular Features, Cellular Pathways, Organ-Level Effects, and Clinical Relevance

inferred← citeshttps://doi.org/10.51847/yfeumz9hbgopenalex-snapshot

AI-Enabled Neuroprotective Natural Products: Network Biology, Blood–Brain Barrier Prediction, Target Selectivity, and Safety-Aware Discovery Logic

inferred← citeshttps://doi.org/10.53879/id.61.02.14233openalex-snapshot

PHYSICOCHEMICAL AND PHARMACOKINETIC ANALYSIS AND DOCKING OF DRUG REPOSITIONING AGAINST SARS-COV-2: AN IN SILICO STUDY

inferred← citeshttps://doi.org/10.5772/intechopen.86174openalex-snapshot

ADME Profiling in Drug Discovery and a New Path Paved on Silica

inferred← citeshttps://doi.org/10.5812/ijpr-149367openalex-snapshot

The Application of Machine Learning in Predicting the Permeability of Drugs Across the Blood Brain Barrier

inferred← citeshttps://doi.org/10.6084/m9.figshare.21340499openalex-snapshot

Additional file 1 of Improving VAE based molecular representations for compound property prediction

inferred← citeshttps://doi.org/10.64898/2026.02.15.706007openalex-snapshot

TITAN-BBB: Predicting BBB Permeability using Multi-Modal Deep-Learning Models

inferred← citeshttps://doi.org/10.70675/49dea218z7417z4d53z920az487eab265af7openalex-snapshot

Nouvelles approches de criblages haut débit pour la découverte de radioligands de fibres protéiques impliquées dans les maladies neurodégénératives

inferred← citeshttps://doi.org/10.70675/f4e44346z176cz41eez8edczcc75acd4efa3openalex-snapshot

Membrane exchangers of inorganic cations at the human blood-brain barrier : focus on lithium transport and TRPVs channels in human brain endothelial cells

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