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ADMET Evaluation in Drug Discovery. 13. Development ofin SilicoPrediction Models for P-Glycoprotein Substrates

https://doi.org/10.1021/mp400450m
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P-Glycoprotein Substrates and Antagonists Cluster into Two Distinct Groups
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A Statistical-Textural-Features Based Approach for Classification of Solid Drugs Using Surface Microscopic Images
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In Silico Study of 17‐DMAG Derivatives: Integrating QSAR, Molecular Docking, Molecular Dynamics, and ADME Analysis
inferred← citeshttps://doi.org/10.1186/s13321-020-00421-yopenalex-snapshot
ADMET evaluation in drug discovery. 20. Prediction of breast cancer resistance protein inhibition through machine learning
inferred← citeshttps://doi.org/10.1186/s13321-020-00479-8openalex-snapshot
Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models
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/s12248-023-00853-yopenalex-snapshot
Ensemble Machine Learning Approaches Based on Molecular Descriptors and Graph Convolutional Networks for Predicting the Efflux Activities of MDR1 and BCRP Transporters
inferred← citeshttps://doi.org/10.1371/journal.pone.0266088openalex-snapshot
A feature transferring workflow between data-poor compounds in various tasks
inferred← citeshttps://doi.org/10.1515/psr-2018-0160openalex-snapshot
Part-II- in silico drug design: application and success
inferred← citeshttps://doi.org/10.1517/17460441.2015.1016497openalex-snapshot
Maximizing computational tools for successful drug discovery
inferred← citeshttps://doi.org/10.1520/jte20160388openalex-snapshot
Nondestructive Evaluation of Solid Pharmaceutical Products Using Wavelet Transformations and Multispectral Data
inferred← citeshttps://doi.org/10.15212/amm-2024-0044openalex-snapshot
Druggability, molecular targets, and nanocarrier delivery of natural triterpenoid celastrol against chronic diseases
inferred← citeshttps://doi.org/10.17179/excli2015-374openalex-snapshot
Classification of P-glycoprotein-interacting compounds using machine learning methods
inferred← citeshttps://doi.org/10.17179/excli2015-768openalex-snapshot
P-glycoprotein transporter in drug development
inferred← citeshttps://doi.org/10.2174/0929867323666160405112353openalex-snapshot
Selecting Good ‘Drug-Like’ Properties to Optimize Small Molecule Blood-Brain Barrier Penetration
inferred← citeshttps://doi.org/10.2174/1389200224666230523155759openalex-snapshot
State-of-the-art Application of Artificial Intelligence to Transporter-centered Functional and Pharmaceutical Research
inferred← citeshttps://doi.org/10.2174/1568026619666190902145116openalex-snapshot
Recent Advances in Developing K-Ras Plasma Membrane Localization Inhibitors
inferred← citeshttps://doi.org/10.2174/1573406415666190806155619openalex-snapshot
Molecular Modeling Studies of Anti-Alzheimer Agents by QSAR, Molecular Docking and Molecular Dynamics Simulations Techniques
inferred← citeshttps://doi.org/10.2174/1573409919666221208143327openalex-snapshot
Identification of Potential Inhibitors of PDE5 based on Structure-based Virtual Screening Approaches
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/10.22270/jddt.v12i1.5179openalex-snapshot
In-silico ADMET profile of Ellagic Acid from Syzygium cumini: A Natural Biaryl Polyphenol with Therapeutic Potential to Overcome Diabetic Associated Vascular Complications
inferred← citeshttps://doi.org/10.22270/jddt.v12i2-s.5280openalex-snapshot
Phytochemical Screening, GCMS, FTIR profile of Bioactive Natural Products in the methanolic extracts of Cuminum cyminum seeds and oil
inferred← citeshttps://doi.org/10.22270/jddt.v12i2-s.5286openalex-snapshot
ADME-Tox profile of Cuminaldehyde (4-Isopropylbenzaldehyde) from Cuminum cyminum seeds for potential biomedical applications
inferred← citeshttps://doi.org/10.22270/jddt.v12i2-s.5289openalex-snapshot
In-silico Absorption, Distribution, Metabolism, Elimination and Toxicity profile of 9,12,15-Octadecatrienoic acid (ODA) from Moringa oleifera
inferred← citeshttps://doi.org/10.22270/jddt.v12i3.5352openalex-snapshot
In silico Target Class Prediction and Probabilities for Plant Derived Omega 3 Fatty Acid from Ethyl Acetate Fraction of Moringa oleifera Leaf Extract
inferred← citeshttps://doi.org/10.22270/jddt.v12i5.5654openalex-snapshot
ADMET-informatics, Pharmacokinetics, Drug-likeness and Medicinal Chemistry of Bioactive Compounds of Physalis minima Ethanolic Leaf Extract (PMELE) as a Potential Source of Natural Lead Molecules for Next Generation Drug Design, Development and Therapies
inferred← citeshttps://doi.org/10.2298/jsc240923104aopenalex-snapshot
In silico molecular docking and ADMET prediction of Ginkgo biloba biflavonoids as dual inhibitors of human HMG-CoA reductase and α-amylase
inferred← citeshttps://doi.org/10.29303/jppipa.v8i6.1917openalex-snapshot
Screening the Activity of Limonene and Its Derivatives in Inhibiting the Enzymes MMP-2, MMP-9, and Cyclin A2 in Triple Negative Breast Cancer through Molecular Docking
inferred← citeshttps://doi.org/10.3389/fbioe.2019.00306openalex-snapshot
STS-NLSP: A Network-Based Label Space Partition Method for Predicting the Specificity of Membrane Transporter Substrates Using a Hybrid Feature of Structural and Semantic Similarity
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.2020.576559openalex-snapshot
P-Glycoprotein: One Mechanism, Many Tasks and the Consequences for Pharmacotherapy of Cancers
inferred← citeshttps://doi.org/10.3389/fphar.2017.00889openalex-snapshot
vNN Web Server for ADMET Predictions
inferred← citeshttps://doi.org/10.3389/fphar.2019.00448openalex-snapshot
Characterizing ABC-Transporter Substrate-Likeness Using a Clean-Slate Genetic Background
inferred← citeshttps://doi.org/10.3389/fphar.2020.566058openalex-snapshot
Integrating Machine Learning-Based Virtual Screening With Multiple Protein Structures and Bio-Assay Evaluation for Discovery of Novel GSK3β Inhibitors
inferred← citeshttps://doi.org/10.3389/fphar.2021.802539openalex-snapshot
The Role of Uptake and Efflux Transporters in the Disposition of Glucuronide and Sulfate Conjugates
inferred← citeshttps://doi.org/10.3390/cimb46100666openalex-snapshot
In Silico Screening of 1,3,4-Thiadiazole Derivatives as Inhibitors of Vascular Endothelial Growth Factor Receptor-2 (VEGFR-2)
inferred← citeshttps://doi.org/10.3390/engproc2026124090openalex-snapshot
Computational Evaluation of Philippine Vitex negundo Phytochemicals as Potential Inhibitors of Rhinovirus 3C Protease: Molecular Docking, Pharmacokinetic Analysis, and ADMET Studies
inferred← citeshttps://doi.org/10.3390/futurepharmacol2020013openalex-snapshot
In Silico ADME Profiling of Salubrinal and Its Analogues
inferred← citeshttps://doi.org/10.3390/ijms19041040openalex-snapshot
MetStabOn—Online Platform for Metabolic Stability Predictions
inferred← citeshttps://doi.org/10.3390/ijms23010362openalex-snapshot
Structure–Function Relationships in the Human P-Glycoprotein (ABCB1): Insights from Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.3390/ijms26104620openalex-snapshot
In Silico Approach to Design of New Multi-Targeted Inhibitors Based on Quinoline Ring with Potential Anticancer Properties
inferred← citeshttps://doi.org/10.3390/ijms27177583openalex-snapshot
Gut Microbiota Alter Colonic Expression of Genes Encoding Drug Transporters and Drug-Metabolizing Enzymes in Mice
inferred← citeshttps://doi.org/10.3390/microorganisms12010207openalex-snapshot
Potential Effects of Essential Oil from Plinia cauliflora (Mart.) Kausel on Leishmania: In Vivo, In Vitro, and In Silico Approaches
inferred← citeshttps://doi.org/10.3390/microorganisms13112527openalex-snapshot
Norditerpene Natural Products from Subterranean Fungi with Anti-Parasitic Activity
inferred← citeshttps://doi.org/10.3390/molecules20058270openalex-snapshot
Prediction of Placental Barrier Permeability: A Model Based on Partial Least Squares Variable Selection Procedure
inferred← citeshttps://doi.org/10.3390/molecules23071820openalex-snapshot
Theoretical Prediction of the Complex P-Glycoprotein Substrate Efflux Based on the Novel Hierarchical Support Vector Regression Scheme
inferred← citeshttps://doi.org/10.3390/molecules24102006openalex-snapshot
Multiclass Classifier for P-Glycoprotein Substrates, Inhibitors, and Non-Active Compounds
inferred← citeshttps://doi.org/10.3390/molecules25245877openalex-snapshot
The Intestinal Efflux Transporter Inhibition Activity of Xanthones from Mangosteen Pericarp: An In Silico, In Vitro and Ex Vivo Approach
inferred← citeshttps://doi.org/10.3390/molecules28227532openalex-snapshot
Study Models of Drug–Drug Interactions Involving P-Glycoprotein: The Potential Benefit of P-Glycoprotein Modulation at the Kidney and Intestinal Levels
inferred← citeshttps://doi.org/10.3390/pharmaceutics13020174openalex-snapshot
Development of a Hierarchical Support Vector Regression-Based In Silico Model for Caco-2 Permeability
inferred← citeshttps://doi.org/10.54502/msuceva.v2n2a5openalex-snapshot
Relaciones de estructura-función en la P-glicoproteína humana (ABCB1): Perspectivas de las simulaciones de dinámica molecular
inferred← citeshttps://doi.org/10.5937/arhfarm1502089eopenalex-snapshot
Computational models for predicting drug transport mediated by P-glycoprotein
inferred← citeshttps://doi.org/10.6084/m9.figshare.14053374openalex-snapshot
Additional file 1 of Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models
inferred← citeshttps://doi.org/10.6084/m9.figshare.14053377openalex-snapshot
Additional file 2 of Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models
inferred← citeshttps://doi.org/10.6084/m9.figshare.14053380openalex-snapshot
Additional file 3 of Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models
inferred← citeshttps://doi.org/10.70675/7d12b044zfb8ez4bfdzaef9zaed40feec47copenalex-snapshot
Etudes in vitro et in silico des interactions entre les pesticides et les transporteurs membranaires humains de xénobiotiques
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