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ADME Evaluation in Drug Discovery. 7. Prediction of Oral Absorption by Correlation and Classification
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Human Exposure and Dose Projections
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Reducing the Risk of Drug Attrition Associated with Physicochemical Properties
inferred← citeshttps://doi.org/10.1016/s1574-1400(09)00505-2openalex-snapshot
Chapter 5 Recent Advances on in silico ADME Modeling
inferred← citeshttps://doi.org/10.1016/s1875-5364(25)60903-4openalex-snapshot
Applications of artificial intelligence in the research of molecular mechanisms of traditional Chinese medicine formulas
inferred← citeshttps://doi.org/10.1016/s1875-5364(25)60946-0openalex-snapshot
Advances in small molecule representations and AI-driven drug research: bridging the gap between theory and application
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.7b00048openalex-snapshot
Evaluating the Role of Multidrug Resistance Protein 3 (MDR3) Inhibition in Predicting Drug-Induced Liver Injury Using 125 Pharmaceuticals
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00903openalex-snapshot
Roughness of Molecular Property Landscapes and Its Impact on Modellability
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c01079openalex-snapshot
Quantum Machine Learning Predicting ADME-Tox Properties in Drug Discovery
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c01774openalex-snapshot
Real-World Molecular Out-Of-Distribution: Specification and Investigation
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c02030openalex-snapshot
Predicting Elimination of Small-Molecule Drug Half-Life in Pharmacokinetics Using Ensemble and Consensus Machine Learning Methods
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00445openalex-snapshot
Structure–Activity Relationships and Anti-inflammatory Activities of N-Carbamothioylformamide Analogues as MIF Tautomerase Inhibitors
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c00895openalex-snapshot
GICL: A Cross-Modal Drug Property Prediction Framework Based on Knowledge Enhancement of Large Language Models
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00508openalex-snapshot
Selective Fusion of Heterogeneous Classifiers for Predicting Substrates of Membrane Transporters
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00125openalex-snapshot
Cheminformatic Insight into the Differences between Terrestrial and Marine Originated Natural Products
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00537openalex-snapshot
Development and Testing of Druglike Screening Libraries
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.1c00669openalex-snapshot
Global Analysis of Models for Predicting Human Absorption: QSAR, In Vitro , and Preclinical Models
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.3c02446openalex-snapshot
Pharmacokinetics Profiler (PhaKinPro): Model Development, Validation, and Implementation as a Web Tool for Triaging Compounds with Undesired Pharmacokinetics Profiles
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b00104openalex-snapshot
pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.6c00049openalex-snapshot
In Silico ADMET: From Current Practices to Novel Profilers
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.7b01574openalex-snapshot
Selective Inhibitors of Human Neuraminidase 3
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.4c00991openalex-snapshot
Establishing a Pharmacoinformatics Repository of Approved Medicines: A Database to Support Drug Product Development
inferred← citeshttps://doi.org/10.1021/acschemneuro.4c00092openalex-snapshot
Dopaminergic Modulation and Computational ADMET Insights for the Antidepressant-like Effect of N-(3-(Phenylselanyl)prop-2-yn-1-yl)benzamide
inferred← citeshttps://doi.org/10.1021/acsinfecdis.9b00482openalex-snapshot
Probing the Open Global Health Chemical Diversity Library for Multistage-Active Starting Points for Next-Generation Antimalarials
inferred← citeshttps://doi.org/10.1021/acsomega.6c00701openalex-snapshot
From the Gut to the Brain: Modeling Intestinal Absorption and Assessing Blood–Brain-Barrier Permeability of Small-Molecule Drugs by IAM Chromatography
inferred← citeshttps://doi.org/10.1021/bk-2016-1222.ch016openalex-snapshot
The Many Facets of Screening Library Design
inferred← citeshttps://doi.org/10.1021/ci100072zopenalex-snapshot
Pharmaceutical Perspectives of Nonlinear QSAR Strategies
inferred← citeshttps://doi.org/10.1021/ci100104jopenalex-snapshot
Estimation of ADME Properties with Substructure Pattern Recognition
inferred← citeshttps://doi.org/10.1021/ci300112jopenalex-snapshot
ADMET Evaluation in Drug Discovery. 11. PharmacoKinetics Knowledge Base (PKKB): A Comprehensive Database of Pharmacokinetic and Toxic Properties for Drugs
inferred← citeshttps://doi.org/10.1021/ci300348uopenalex-snapshot
Coping with Unbalanced Class Data Sets in Oral Absorption Models
inferred← citeshttps://doi.org/10.1021/ci400127qopenalex-snapshot
PyDPI: Freely Available Python Package for Chemoinformatics, Bioinformatics, and Chemogenomics Studies
inferred← citeshttps://doi.org/10.1021/ci400378jopenalex-snapshot
Pre-processing Feature Selection for Improved C&RT Models for Oral Absorption
inferred← citeshttps://doi.org/10.1021/ci400382ropenalex-snapshot
Development and Evaluation of an Integrated Virtual Screening Strategy by Combining Molecular Docking and Pharmacophore Searching Based on Multiple Protein Structures
inferred← citeshttps://doi.org/10.1021/ci400432aopenalex-snapshot
Exploring the Biologically Relevant Chemical Space for Drug Discovery
inferred← citeshttps://doi.org/10.1021/ci7002076openalex-snapshot
ADME Evaluation in Drug Discovery. 8. The Prediction of Human Intestinal Absorption by a Support Vector Machine
inferred← citeshttps://doi.org/10.1021/ci900398fopenalex-snapshot
Drug and Drug Candidate Building Block Analysis
inferred← citeshttps://doi.org/10.1021/cr030440jopenalex-snapshot
Modeling Kinetics of Subcellular Disposition of Chemicals
inferred← citeshttps://doi.org/10.1021/jm9000659openalex-snapshot
Design and Implementation of an Ribonucleic Acid (RNA) Directed Fragment Library
inferred← citeshttps://doi.org/10.1021/ml200163bopenalex-snapshot
Optimization of Pharmacokinetics through Manipulation of Physicochemical Properties in a Series of HCV Inhibitors
inferred← citeshttps://doi.org/10.1021/mp100279dopenalex-snapshot
Combinatorial QSAR Modeling of Human Intestinal Absorption
inferred← citeshttps://doi.org/10.1021/mp100444gopenalex-snapshot
ADME Evaluation in Drug Discovery. 9. Prediction of Oral Bioavailability in Humans Based on Molecular Properties and Structural Fingerprints
inferred← citeshttps://doi.org/10.1021/mp100465qopenalex-snapshot
ADME Evaluation in Drug Discovery. 10. Predictions of P-Glycoprotein Inhibitors Using Recursive Partitioning and Naive Bayesian Classification Techniques
inferred← citeshttps://doi.org/10.1021/mp300023xopenalex-snapshot
ADMET Evaluation in Drug Discovery. 12. Development of Binary Classification Models for Prediction of hERG Potassium Channel Blockage
inferred← citeshttps://doi.org/10.1021/mp300198dopenalex-snapshot
Drug-likeness Analysis of Traditional Chinese Medicines: Prediction of Drug-likeness Using Machine Learning Approaches
inferred← citeshttps://doi.org/10.1021/mp400381popenalex-snapshot
Effect of P-Glycoprotein on the Rat Intestinal Permeability and Metabolism of the BDDCS Class 1 Drug Verapamil
inferred← citeshttps://doi.org/10.1021/tx500389qopenalex-snapshot
Absorption, Distribution, Metabolism, Excretion, and Toxicity Evaluation in Drug Discovery. 14. Prediction of Human Pregnane X Receptor Activators by Using Naive Bayesian Classification Technique
inferred← citeshttps://doi.org/10.1038/nrd2445openalex-snapshot
The influence of drug-like concepts on decision-making in medicinal chemistry
inferred← citeshttps://doi.org/10.1038/s41598-026-65234-9openalex-snapshot
Design, synthesis, molecular modelling and biological evaluation of oxiconazole-based 1,2,3-triazoles as dually acting antifungal and antitumor agents
inferred← citeshttps://doi.org/10.1038/s42256-023-00683-9openalex-snapshot
Application of variational graph encoders as an effective generalist algorithm in computer-aided drug design
inferred← citeshttps://doi.org/10.1039/9781847558879-00240openalex-snapshot
Early ADME/T Predictions: Toy or Tool?
inferred← citeshttps://doi.org/10.1039/9781849732093-00531openalex-snapshot
Toxicokinetic Considerations in Predicting Toxicity
inferred← citeshttps://doi.org/10.1039/c3ce42159gopenalex-snapshot
Tautomeric preference in polymorphs and pseudopolymorphs of succinylsulfathiazole: fast evaporation screening and thermal studies
inferred← citeshttps://doi.org/10.1039/c6ra28442fopenalex-snapshot
Predicting human intestinal absorption with modified random forest approach: a comprehensive evaluation of molecular representation, unbalanced data, and applicability domain issues
inferred← citeshttps://doi.org/10.1039/c8ra01206gopenalex-snapshot
A novel adaptive ensemble classification framework for ADME prediction
inferred← citeshttps://doi.org/10.1039/d3dd00144jopenalex-snapshot
Combined data-driven and mechanism-based approaches for human-intestinal-absorption prediction in the early drug-discovery stage
inferred← citeshttps://doi.org/10.1039/d4sc08736dopenalex-snapshot
Multi-objective drug design with a scaffold-aware variational autoencoder
inferred← citeshttps://doi.org/10.1039/d5cp00785bopenalex-snapshot
Pre-trained language models for protein and molecular design
inferred← citeshttps://doi.org/10.1051/bioconf/202413501004openalex-snapshot
Multitarget Neuroprotective Effects of Quercetin on the Pathogenesis of Amyloid-β1-42 in Alzheimer’s Disease: In-vitro and In-silico study
inferred← citeshttps://doi.org/10.1080/00268976.2023.2295427openalex-snapshot
Synthesis, quantum chemical studies, molecular docking, molecular dynamics simulation and ADMET studies on 2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1, 4,5-triphenyl-1 H -imidazole derivatives
inferred← citeshttps://doi.org/10.1080/00268976.2024.2353331openalex-snapshot
2,4-dichloro-6-(1,4,5-triphenyl-1 H -imidazol-2-yl) phenol: synthesis, DFT analysis, Molecular docking, molecular dynamics, ADMET properties against COVID-19 main protease (Mpro: 6WCF/6Y84/6LU7)
inferred← citeshttps://doi.org/10.1080/00268976.2024.2390592openalex-snapshot
A comprehensive investigation on one-pot synthesis of imidazole derivatives: quantum computational analysis, molecular docking, molecular dynamics simulations and antiviral activity against SARS-CoV-2
inferred← citeshttps://doi.org/10.1080/00268976.2024.2404244openalex-snapshot
Synthesis, DFT investigation, antioxidant, molecular docking and ADME-T properties of N′-(1-benzylpiperidin-4-ylidene) furan-2-carbohydrazide derivatives against SARS-CoV-2 spike proteins
inferred← citeshttps://doi.org/10.1080/00268976.2024.2436095openalex-snapshot
Rational design of novel potential EGFR inhibitors: molecular docking, molecular descriptor and pharmacokinetics studies of piperidin-4-one derivatives
inferred← citeshttps://doi.org/10.1080/07391102.2023.2183032openalex-snapshot
Molecular modeling study of pyrrolidine derivatives as novel myeloid cell leukemia-1 inhibitors through combined 3D-QSAR, molecular docking, ADME/Tox and MD simulation techniques
inferred← citeshttps://doi.org/10.1080/07391102.2023.2212306openalex-snapshot
3D-QSAR, docking and molecular dynamics simulations of novel Pyrazolo-pyridazinone derivatives as covalent inhibitors of FGFR1: a scientific approach for possible anticancer agents
inferred← citeshttps://doi.org/10.1080/08927022.2017.1328556openalex-snapshot
Prediction of chemical biodegradability using computational methods
inferred← citeshttps://doi.org/10.1080/10406638.2023.2239984openalex-snapshot
Computational Quantum Chemical Study, Insilco Molecular Docking and ADMET Study of (3E,5E)-3,5-Bis((1 H -Indol-3-yl)Methylene)-1-Benzylpiperidin-4-One Derivatives
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.2015.1085896openalex-snapshot
Quantitative structure–permeability relationships at various pH values for acidic and basic drugs and drug-like compounds
inferred← citeshttps://doi.org/10.1080/10826076.2020.1835672openalex-snapshot
In silico approach in the assessment of chromatographic parameters as descriptors of diphenylacetamides’ biological/pharmacological profile
inferred← citeshttps://doi.org/10.1080/10826076.2024.2360939openalex-snapshot
Chromatographic descriptors in QSAR examination of the N, N -disubstituted chloroacetamides’ bioactivity
inferred← citeshttps://doi.org/10.1080/10837450802626296openalex-snapshot
Influence of molecular properties on oral bioavailability of lipophilic drugs – Mapping of bulkiness and different measures of polarity
inferred← citeshttps://doi.org/10.1080/17460441.2018.1463988openalex-snapshot
Computational modeling of human oral bioavailability: what will be next?
inferred← citeshttps://doi.org/10.1093/chromsci/bmv091openalex-snapshot
Evaluation of Angiotensin-Converting Enzyme Inhibitor's Absorption with Retention Data of Micellar Thin-Layer Chromatography and Suitable Molecular Descriptor
inferred← citeshttps://doi.org/10.1093/toxsci/kfac101openalex-snapshot
Machine learning and artificial intelligence in physiologically based pharmacokinetic modeling
inferred← citeshttps://doi.org/10.1101/2023.01.11.523575openalex-snapshot
Variational graph encoders: a surprisingly effective generalist algorithm for holistic computer-aided drug design
inferred← citeshttps://doi.org/10.1101/2025.07.14.664363openalex-snapshot
Improving ADMET prediction with descriptor augmentation of Mol2Vec embeddings
inferred← citeshttps://doi.org/10.1109/tcbb.2016.2535233openalex-snapshot
Predicting the Absorption Potential of Chemical Compounds Through a Deep Learning Approach
inferred← citeshttps://doi.org/10.1111/cbdd.12567openalex-snapshot
Prediction of Human Clearance Based on Animal Data and Molecular Properties
inferred← citeshttps://doi.org/10.11606/t.76.2011.tde-19102011-141448openalex-snapshot
Modelagem >i /i< de propriedades farmacocinéticas para a avaliação de candidatos a novos fármacos
inferred← citeshttps://doi.org/10.11606/t.76.2017.tde-11052017-140338openalex-snapshot
Estudos computacionais e experimentais da permeabilidade celular de candidatos a fármacos
inferred← citeshttps://doi.org/10.1186/1758-2946-4-31openalex-snapshot
Drug-likeness analysis of traditional Chinese medicines: 1. property distributions of drug-like compounds, non-drug-like compounds and natural compounds from traditional Chinese medicines
inferred← citeshttps://doi.org/10.1186/s13321-024-00845-wopenalex-snapshot
Development of scoring-assisted generative exploration (SAGE) and its application to dual inhibitor design for acetylcholinesterase and monoamine oxidase B
inferred← citeshttps://doi.org/10.1208/s12248-008-9054-3openalex-snapshot
Drug Absorption Modeling as a Tool to Define the Strategy in Clinical Formulation Development
inferred← citeshttps://doi.org/10.1208/s12248-008-9077-9openalex-snapshot
Drug Absorption Modeling as a Tool to Define the Strategy in Clinical Formulation Development
inferred← citeshttps://doi.org/10.1208/s12249-018-0982-7openalex-snapshot
Biowaiver or Bioequivalence: Ambiguity in Sildenafil Citrate BCS Classification
inferred← citeshttps://doi.org/10.1208/s12249-022-02229-5openalex-snapshot
Simulation Models for Prediction of Bioavailability of Medicinal Drugs—the Interface Between Experiment and Computation
inferred← citeshttps://doi.org/10.1371/journal.pone.0040654openalex-snapshot
Systems Biological Approach of Molecular Descriptors Connectivity: Optimal Descriptors for Oral Bioavailability Prediction
inferred← citeshttps://doi.org/10.1371/journal.pone.0116502openalex-snapshot
A New PAMPA Model Proposed on the Basis of a Synthetic Phospholipid Membrane
inferred← citeshttps://doi.org/10.1371/journal.pone.0334312openalex-snapshot
Unveiling the biochemical potential of Acacia jacquemontii as a therapeutic agent in parkinson’s disease: A multi-model in Vitro, In Vivo, and In Silico Study
inferred← citeshttps://doi.org/10.1515/zpch-2023-0397openalex-snapshot
Synthesis, DFT, in-silico molecular docking, molecular dynamic simulation and ADMET studies of (Z)-2,6-bis(4-bromophenyl)-3,3-dimethyl-4-(2-(2,4,6-trichlorophenyl) hydrazono) piperidine derivatives against the SARS-CoV-2 main-protease
inferred← citeshttps://doi.org/10.1517/17425250902753261openalex-snapshot
The use of machine learning and nonlinear statistical tools for ADME prediction
inferred← citeshttps://doi.org/10.1517/17425255.2011.537257openalex-snapshot
Quantitative structure–pharmacokinetic relationships
inferred← citeshttps://doi.org/10.1517/17425255.4.6.759openalex-snapshot
Structure – ADME relationship: still a long way to go?
inferred← citeshttps://doi.org/10.1517/17460440902729405openalex-snapshot
Discovery DMPK: changing paradigms in the eighties, nineties and noughties
inferred← citeshttps://doi.org/10.1586/17512433.2.2.195openalex-snapshot
Pros and cons of methods used for the prediction of oral drug absorption
inferred← citeshttps://doi.org/10.1586/ecp.09.2openalex-snapshot
Prediction of drug absorption: different modeling approaches from discovery to clinical development
inferred← citeshttps://doi.org/10.17760/d20211573openalex-snapshot
Design, synthesis and evaluation of spirocyclic chromanes, dihydropyridines, and naphthoquinones as antimalarial agents
inferred← citeshttps://doi.org/10.18433/j3nc79openalex-snapshot
Intranasal Drug Delivery: How, Why and What for?
inferred← citeshttps://doi.org/10.2174/0113816128298051240529113313openalex-snapshot
Discovery of an EP300 Inhibitor using Structure-based Virtual Screening and Bioactivity Evaluation
inferred← citeshttps://doi.org/10.2174/0115680266280005231207105900openalex-snapshot
Improving ADMET Prediction Accuracy for Candidate Drugs: Factors to Consider in QSPR Modeling Approaches
inferred← citeshttps://doi.org/10.2174/0115734064298481240517072216openalex-snapshot
In silico and In vitro Assessment of Dimeric Flavonoids (Brachydins) on Rhipicephalus microplus Glutathione S-transferase
inferred← citeshttps://doi.org/10.2174/138620711795508368openalex-snapshot
Recent Developments of In Silico Predictions of Oral Bioavailability
inferred← citeshttps://doi.org/10.21767/2470-6973.100020openalex-snapshot
Candidate Molecule Selection Based on In Silico Predicted ADMET Properties of 12 Indenoindole Derivatives
inferred← citeshttps://doi.org/10.22159/ijap.2025v17i3.53457openalex-snapshot
REVOLUTIONIZING DRUG DEVELOPMENT: HOW AI AND MACHINE LEARNING ARE SHAPING THE FUTURE OF MEDICINE-A REVIEW
inferred← citeshttps://doi.org/10.24377/ljmu.t.00004554openalex-snapshot
Development of in silico models for the prediction of toxicity incorporating ADME information
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