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Classification of Cytochrome P450 Inhibitors and Noninhibitors Using Combined Classifiers
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Prediction of human genes and diseases targeted by xenobiotics using predictive toxicogenomic-derived models (PTDMs)
inferred← citeshttps://doi.org/10.1039/c4md00216dopenalex-snapshot
Polypharmacology modelling using proteochemometrics (PCM): recent methodological developments, applications to target families, and future prospects
inferred← citeshttps://doi.org/10.1039/c5ra17196bopenalex-snapshot
An improved large-scale prediction model of CYP1A2 inhibitors by using combined fragment descriptors
inferred← citeshttps://doi.org/10.1039/c5ra23035gopenalex-snapshot
Discovery of neuroprotective compounds by machine learning approaches
inferred← citeshttps://doi.org/10.1039/c5tx00294jopenalex-snapshot
In silico prediction of hERG potassium channel blockage by chemical category approaches
inferred← citeshttps://doi.org/10.1039/c7ra08415copenalex-snapshot
In silico prediction of chronic toxicity with chemical category approaches
inferred← citeshttps://doi.org/10.1039/c7tx00144dopenalex-snapshot
In silico prediction of pesticide aquatic toxicity with chemical category approaches
inferred← citeshttps://doi.org/10.1039/c7tx00259aopenalex-snapshot
In silico prediction of chemical genotoxicity using machine learning methods and structural alerts
inferred← citeshttps://doi.org/10.1039/c8md00472bopenalex-snapshot
ADMET-score – a comprehensive scoring function for evaluation of chemical drug-likeness
inferred← citeshttps://doi.org/10.1039/c8tx00331aopenalex-snapshot
In silico prediction of chemical aquatic toxicity for marine crustaceans via machine learning
inferred← citeshttps://doi.org/10.1039/d4ra06744dopenalex-snapshot
Design, synthesis, and in silico studies of new quinazolinones tagged thiophene, thienopyrimidine, and thienopyridine scaffolds as antiproliferative agents with potential p38α MAPK kinase inhibitory effects
inferred← citeshttps://doi.org/10.1080/07391102.2019.1700167openalex-snapshot
Screening of promising molecules against MurG as drug target in multi-drug-resistant-Acinetobacter baumannii - insights from comparative protein modeling, molecular docking and molecular dynamics simulation
inferred← citeshttps://doi.org/10.1080/07391102.2021.1987329openalex-snapshot
Identification of SARS-CoV-2 RNA dependent RNA polymerase inhibitors using pharmacophore modelling, molecular docking and molecular dynamics simulation approaches
inferred← citeshttps://doi.org/10.1080/07391102.2023.2213336openalex-snapshot
2-Hydroxymethyl-18-crown-6 as an efficient organocatalyst for α - aminophosphonates synthesized under eco-friendly conditions, DFT, molecular docking and ADME/T studies
inferred← citeshttps://doi.org/10.1080/1062936x.2017.1399925openalex-snapshot
In silico prediction of multiple-category classification model for cytochrome P450 inhibitors and non-inhibitors using machine-learning method
inferred← citeshttps://doi.org/10.1080/1062936x.2018.1442879openalex-snapshot
QSAR classification and regression models for β-secretase inhibitors using relative distance matrices
inferred← citeshttps://doi.org/10.1080/17460441.2016.1216967openalex-snapshot
Getting the most out of PubChem for virtual screening
inferred← citeshttps://doi.org/10.1080/17460441.2018.1413089openalex-snapshot
Improving the efficacy-safety balance of polypharmacology in multi-target drug discovery
inferred← citeshttps://doi.org/10.1093/bib/bbaa160openalex-snapshot
Current development of integrated web servers for preclinical safety and pharmacokinetics assessments in drug development
inferred← citeshttps://doi.org/10.1093/bib/bbad404openalex-snapshot
Chemical structure-aware molecular image representation learning
inferred← citeshttps://doi.org/10.1093/bib/bbz125openalex-snapshot
A novel molecular representation with BiGRU neural networks for learning atom
inferred← citeshttps://doi.org/10.1093/bioinformatics/btt325openalex-snapshot
WhichCyp: prediction of cytochromes P450 inhibition
inferred← citeshttps://doi.org/10.1093/bioinformatics/btv043openalex-snapshot
CypRules: a rule-based P450 inhibition prediction server
inferred← citeshttps://doi.org/10.1093/toxres/tfad116openalex-snapshot
Developmental neurotoxicity (DNT) QSAR combination prediction model establishment and structural characteristics interpretation
inferred← citeshttps://doi.org/10.1101/2024.11.04.621842openalex-snapshot
EXOSOMES FROM CYCLIC MICE MODULATE LIVER TRANSCRIPTOME IN ESTROUPAUSE MICE INDEPENDENT OF AGE
inferred← citeshttps://doi.org/10.1109/aimhc59811.2024.00029openalex-snapshot
Wasserstein Distance-Based Graph Kernel for Enhancing Drug Safety and Efficacy Prediction *
inferred← citeshttps://doi.org/10.1109/bibm.2013.6732515openalex-snapshot
Prediction of cytochrome P450 inhibition using ensemble of extreme learning machine
inferred← citeshttps://doi.org/10.1109/bibm.2018.8621142openalex-snapshot
Regression Models and Ranking Method for p53 Inhibitor Candidates Using Machine Learning
inferred← citeshttps://doi.org/10.1109/ickea.2017.8169913openalex-snapshot
Voting-based ensemble method for prediction of bioactive molecules
inferred← citeshttps://doi.org/10.1109/ojemb.2024.3480708openalex-snapshot
Optimal Transport Based Graph Kernels for Drug Property Prediction
inferred← citeshttps://doi.org/10.1109/tkde.2020.2978055openalex-snapshot
DGDFS: Dependence Guided Discriminative Feature Selection for Predicting Adverse Drug-Drug Interaction
inferred← citeshttps://doi.org/10.1109/wocc63563.2025.11082207openalex-snapshot
Identifying Human Cytochrome P450 Inhibitors Using Multimodal Data and Transformer Encoder
inferred← citeshttps://doi.org/10.1111/jcpt.12786openalex-snapshot
Similarity-based machine learning support vector machine predictor of drug-drug interactions with improved accuracies
inferred← citeshttps://doi.org/10.1124/dmd.114.059717openalex-snapshot
Activity-Limiting Role of Molecular Size: Size-Dependency of Maximum Activity for P450 Inhibition as Revealed by qHTS Data
inferred← citeshttps://doi.org/10.1128/aac.02205-17openalex-snapshot
In Vitro , In Silico , and In Vivo Analyses of Novel Aromatic Amidines against Trypanosoma cruzi
inferred← citeshttps://doi.org/10.1136/amiajnl-2013-002512openalex-snapshot
Machine learning-based prediction of drug–drug interactions by integrating drug phenotypic, therapeutic, chemical, and genomic properties
inferred← citeshttps://doi.org/10.1142/s0219720016500049openalex-snapshot
Predicting GHS toxicity using RTCA and discrete-time Fourier transform
inferred← citeshttps://doi.org/10.1142/s146902681750002xopenalex-snapshot
Classification of Cytochrome P450 1A2 Inhibitors and Noninhibitors Based on Deep Belief Network
inferred← citeshttps://doi.org/10.1142/s1469026818500128openalex-snapshot
Prediction of Anti-Malarial Activity Based on Deep Belief Network
inferred← citeshttps://doi.org/10.1142/s2737416522500302openalex-snapshot
IMPDB: Indian Medicinal Phytochemical Database Curated for Drug Designing
inferred← citeshttps://doi.org/10.1155/joch/3633552openalex-snapshot
Integrated CDFT, Biological Evaluation, Molecular Docking Simulation, Molecular Motion Dynamics, and Pharmacokinetic Properties of Pyrimidine Nucleoside Derivatives as Potential Antimicrobial Agents
inferred← citeshttps://doi.org/10.1186/1752-153x-7-49openalex-snapshot
Designing of inhibitors against drug tolerant Mycobacterium tuberculosis (H37Rv)
inferred← citeshttps://doi.org/10.1186/s12859-017-1546-7openalex-snapshot
Positive-Unlabeled Learning for inferring drug interactions based on heterogeneous attributes
inferred← citeshttps://doi.org/10.1186/s13321-025-01015-2openalex-snapshot
Improving the accuracy of prediction models for small datasets of Cytochrome P450 inhibition with deep learning
inferred← citeshttps://doi.org/10.1186/s40064-016-1844-yopenalex-snapshot
Non-covalent interactions involving halogenated derivatives of capecitabine and thymidylate synthase: a computational approach
inferred← citeshttps://doi.org/10.1186/s43141-021-00273-5openalex-snapshot
Molecular docking and pharmacokinetic studies of phytocompounds from Nigerian Medicinal Plants as promising inhibitory agents against SARS-CoV-2 methyltransferase (nsp16)
inferred← citeshttps://doi.org/10.1208/s12248-012-9358-1openalex-snapshot
Paradigm Shift in Toxicity Testing and Modeling
inferred← citeshttps://doi.org/10.12688/f1000research.19238.1openalex-snapshot
Screening of terpenoids as potential therapeutics against Zaire ebolavirus infection through pharmacophore-based drug design
inferred← citeshttps://doi.org/10.1371/journal.pcbi.1009820openalex-snapshot
Machine learning-driven identification of drugs inhibiting cytochrome P450 2C9
inferred← citeshttps://doi.org/10.1371/journal.pone.0066566openalex-snapshot
A Unified Proteochemometric Model for Prediction of Inhibition of Cytochrome P450 Isoforms
inferred← citeshttps://doi.org/10.1371/journal.pone.0124600openalex-snapshot
MLViS: A Web Tool for Machine Learning-Based Virtual Screening in Early-Phase of Drug Discovery and Development
inferred← citeshttps://doi.org/10.1371/journal.pone.0129370openalex-snapshot
Checking the STEP-Associated Trafficking and Internalization of Glutamate Receptors for Reduced Cognitive Deficits: A Machine Learning Approach-Based Cheminformatics Study and Its Application for Drug Repurposing
inferred← citeshttps://doi.org/10.14569/ijacsa.2018.090235openalex-snapshot
Machine Learning Method To Screen Inhibitors of Virulent Transcription Regulator of Salmonella Typhi
inferred← citeshttps://doi.org/10.1517/17460441.2012.668182openalex-snapshot
Decision tree models for data mining in hit discovery
inferred← citeshttps://doi.org/10.1517/17460441.2014.866943openalex-snapshot
Support vector machines for drug discovery
inferred← citeshttps://doi.org/10.20961/alchemy.19.1.59676.68-85openalex-snapshot
Penambatan Molekuler Senyawa Aktif Sirih Merah (Piper crocatum) pada Butirilkolinesterase sebagai Kandidat Antialzheimer
inferred← citeshttps://doi.org/10.2139/ssrn.6184762openalex-snapshot
In Vitro and In Silico Evaluation of Piperazine-Schiff Base Derivatives: Antibacterial and Antifungal Activities, DFT, Docking, ADMET and Molecular Dynamics
inferred← citeshttps://doi.org/10.21448/ijsm.1846057openalex-snapshot
Pharmacological investigation of formyl and acetyl substituents on piperazine: Docking, ADMET and Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.2147/dddt.s110603openalex-snapshot
Prediction of selective estrogen receptor beta agonist using open data and machine learning approach
inferred← citeshttps://doi.org/10.2147/dddt.s93449openalex-snapshot
In silico approach for the discovery of new PPARγ modulators among plant-derived polyphenols
inferred← citeshttps://doi.org/10.2174/1381612822666160302103542openalex-snapshot
Ligand-Based Virtual Screening Using Tailored Ensembles: A Prioritization Tool for Dual A 2A Adenosine Receptor Antagonists / Monoamine Oxidase B Inhibitors
inferred← citeshttps://doi.org/10.2174/1568026619666190510100313openalex-snapshot
Ensemble-Based Modeling of Chemical Compounds with Antimalarial Activity
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/10.22159/ijpps.2017v9i5.17564openalex-snapshot
SYNTHESIS, ANTIMICROBIAL, ANTITUBERCULAR AND CHEMINFORMATIC STUDIES OF 2-(1-BENZOFURAN-2-YL)-N'-[(3Z)-2-OXO-1, 2-DIHYDRO-3H-INDOL-3-YLIDENE] QUINOLINE-4-CARBOHYDRAZIDE AND ITS DERIVATIVES
inferred← citeshttps://doi.org/10.2217/bmm.15.81openalex-snapshot
Biomarker-Based Drug Safety Assessment in the Age of Systems Pharmacology: From Foundational to Regulatory Science
inferred← citeshttps://doi.org/10.26686/wgtn.25044362openalex-snapshot
De novo Molecular Design using Deep Learning
inferred← citeshttps://doi.org/10.3109/10799893.2015.1041645openalex-snapshot
Abrogation of AuroraA-TPX2 by novel natural inhibitors: molecular dynamics-based mechanistic analysis
inferred← citeshttps://doi.org/10.3233/jifs-169596openalex-snapshot
Bioactive molecule prediction using majority voting-based ensemble method
inferred← citeshttps://doi.org/10.33263/briac116.1441314432openalex-snapshot
N-(5-Morpholino-2-arylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)carboxamides as Potential Fer/FerT Kinase Inhibitors. Homology Modeling, Molecular Docking Studies and In Silico ADMET Profiling
inferred← citeshttps://doi.org/10.3389/fphar.2019.00458openalex-snapshot
In silico Identification and Mechanism Exploration of Hepatotoxic Ingredients in Traditional Chinese Medicine
inferred← citeshttps://doi.org/10.3389/fphar.2019.00621openalex-snapshot
Antitumor Cannabinoid Chemotypes: Structural Insights
inferred← citeshttps://doi.org/10.3389/fphar.2023.1099093openalex-snapshot
DEEPCYPs: A deep learning platform for enhanced cytochrome P450 activity prediction
inferred← citeshttps://doi.org/10.3389/fphar.2024.1451164openalex-snapshot
Novel (Q)SAR models for prediction of reversible and time-dependent inhibition of cytochrome P450 enzymes
inferred← citeshttps://doi.org/10.3389/fphar.2025.1459581openalex-snapshot
Discovering broad-spectrum inhibitors for SARS-CoV-2 variants: a cheminformatics and biophysical approach targeting the main protease
inferred← citeshttps://doi.org/10.3390/computation7020026openalex-snapshot
Exploring the Chemical Space of Cytochrome P450 Inhibitors Using Integrated Physicochemical Parameters, Drug Efficiency Metrics and Decision Tree Models
inferred← citeshttps://doi.org/10.3390/futurepharmacol2020013openalex-snapshot
In Silico ADME Profiling of Salubrinal and Its Analogues
inferred← citeshttps://doi.org/10.3390/ijms21124380openalex-snapshot
Benchmarking Data Sets from PubChem BioAssay Data: Current Scenario and Room for Improvement
inferred← citeshttps://doi.org/10.3390/ijms23158498openalex-snapshot
Computer-Aided (In Silico) Modeling of Cytochrome P450-Mediated Food–Drug Interactions (FDI)
inferred← citeshttps://doi.org/10.3390/molecules17033383openalex-snapshot
Modeling Chemical Interaction Profiles: I. Spectral Data-Activity Relationship and Structure-Activity Relationship Models for Inhibitors and Non-inhibitors of Cytochrome P450 CYP3A4 and CYP2D6 Isozymes
inferred← citeshttps://doi.org/10.3390/molecules17033407openalex-snapshot
Modeling Chemical Interaction Profiles: II. Molecular Docking, Spectral Data-Activity Relationship, and Structure-Activity Relationship Models for Potent and Weak Inhibitors of Cytochrome P450 CYP3A4 Isozyme
inferred← citeshttps://doi.org/10.3390/molecules23112892openalex-snapshot
In Silico Prediction of O6-Methylguanine-DNA Methyltransferase Inhibitory Potency of Base Analogs with QSAR and Machine Learning Methods
inferred← citeshttps://doi.org/10.3390/molecules26144147openalex-snapshot
In Silico Prediction, Molecular Docking and Dynamics Studies of Steroidal Alkaloids of Holarrhena pubescens Wall. ex G. Don to Guanylyl Cyclase C: Implications in Designing of Novel Antidiarrheal Therapeutic Strategies
inferred← citeshttps://doi.org/10.3390/molecules28114271openalex-snapshot
Targeting Transcriptional CDKs 7, 8, and 9 with Anilinopyrimidine Derivatives as Anticancer Agents: Design, Synthesis, Biological Evaluation and In Silico Studies
inferred← citeshttps://doi.org/10.34119/bjhrv7n1-338openalex-snapshot
Avaliação in silico das atividades farmacológicas de isômeros dissubstituídos com cloro: Etil (2E) -2-ciano-3-(2,6-diclorofenil) acrilato e Etil (2E) -2-ciano-3-(2,4-diclorofenil) acrilato
inferred← citeshttps://doi.org/10.34172/ps.2020.81openalex-snapshot
Investigation of Experimental and In Silico Physicochemical Properties of Thiazole-Pyridinium Anti-Acetylcholinesterase Derivatives with Potential Anti-Alzheimer’s Activity
inferred← citeshttps://doi.org/10.4014/jmb.2412.12031openalex-snapshot
Efficacy of Endophytic Bacterium Serratia marcescens B.SB 1.1 associated with Sea Fern (Acrostichum aureum L.) as an Antidiabetic Agent
inferred← citeshttps://doi.org/10.4155/9781909453012openalex-snapshot
In Silico Drug Discovery and Design
inferred← citeshttps://doi.org/10.4155/ebo.12.419openalex-snapshot
Machine learning and similarity-based virtual screening techniques
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/10.48048/tis.2023.6036openalex-snapshot
In Silico Screening of Phytochemicals Targeting SmdCD of Streptococcus mutans using Molecular Docking Approach
inferred← citeshttps://doi.org/10.70675/00fff70azab21z46edz8364z60031c95c00fopenalex-snapshot
Applications of proteochemometrics (PCM) : from species extrapolation to cell-line sensitivity modelling
inferred← citeshttps://doi.org/10.70675/8bd92cdfzf773z462dzba58za5132a1d4e92openalex-snapshot
Machine learning approaches for drug virtual screening
inferred← citeshttps://doi.org/10.70675/c9cacc57zdf38z489bzacf8z0d5ecf73c80copenalex-snapshot
Development of new virtual screening methods and novel unbiased benchmarking data sets
inferred← citeshttps://doi.org/10.7717/peerj.1524openalex-snapshot
Artificial neural network cascade identifies multi-P450 inhibitors in natural compounds
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