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Computational methods and tools to predict cytochrome P450 metabolism for drug discovery

https://doi.org/10.1111/cbdd.13445
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Metabolism in Drug Development
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Structure and Dynamics of Human Drug‐Metabolizing Cytochrome P450 Enzymes
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Cytochrome P450 Substrate Recognition and Binding
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QM/MM Studies of Structure and Reactivity of Cytochrome P450 Enzymes: Methodology and Selected Applications
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Computational Free Energy Methods for Ascertaining Ligand Interaction with Metabolizing Enzymes
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Experimental Approaches to Analysis of Reactions of Cytochrome P450 Enzymes
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Structure‐Based Methods for Predicting the Sites and Products of Metabolism
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Metabolite Detection and Profiling
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SyGMa: Combining Expert Knowledge and Empirical Scoring in the Prediction of Metabolites
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Site of Metabolism Prediction Based on ab initio Derived Atom Representations
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3D‐e‐Chem: Structural Cheminformatics Workflows for Computer‐Aided Drug Discovery
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MetScore: Site of Metabolism Prediction Beyond Cytochrome P450 Enzymes
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AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
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Investigating and Predicting how Biology Changes Molecules and Their Properties
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A k‐Nearest Neighbours Approach Using Metabolism‐related Fingerprints to Improve In Silico Metabolite Ranking
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Generation of in-silico cytochrome P450 1A2, 2C9, 2C19, 2D6, and 3A4 inhibition QSAR models
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WhichP450: a multi-class categorical model to predict the major metabolising CYP450 isoform for a compound
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Predicting drug metabolism by CYP1A1, CYP1A2, and CYP1B1: insights from MetaSite, molecular docking and quantum chemical calculations
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Combining Structure- and Ligand-Based Approaches to Improve Site of Metabolism Prediction in CYP2C9 Substrates
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Reactions and enzymes in the metabolism of drugs and other xenobiotics
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Understanding enzyme function evolution from a computational perspective
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Recent Structural Insights into Cytochrome P450 Function
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OpenVirtualToxLab—A platform for generating and exchanging in silico toxicity data
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Predicting Regioselectivity and Lability of Cytochrome P450 Metabolism Using Quantum Mechanical Simulations
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MetaTox: Web Application for Predicting Structure and Toxicity of Xenobiotics’ Metabolites
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Alignment-Based Prediction of Sites of Metabolism
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FAME 2: Simple and Effective Machine Learning Model of Cytochrome P450 Regioselectivity
inferredcites →https://doi.org/10.1021/acs.jcim.8b00035openalex-snapshot
CypReact: A Software Tool for in Silico Reactant Prediction for Human Cytochrome P450 Enzymes
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Similarity Searching of Chemical Databases Using Atom Environment Descriptors (MOLPRINT 2D): Evaluation of Performance
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Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms
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How Do Metabolites Differ from Their Parent Molecules and How Are They Excreted?
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Prediction of Cytochrome P450 Xenobiotic Metabolism: Tethered Docking and Reactivity Derived from Ligand Molecular Orbital Analysis
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Metabolism Site Prediction Based on Xenobiotic Structural Formulas and PASS Prediction Algorithm
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FAst MEtabolizer (FAME): A Rapid and Accurate Predictor of Sites of Metabolism in Multiple Species by Endogenous Enzymes
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XenoSite: Accurately Predicting CYP-Mediated Sites of Metabolism with Neural Networks
inferredcites →https://doi.org/10.1021/ct200462qopenalex-snapshot
IDSite: An Accurate Approach to Predict P450-Mediated Drug Metabolism
inferredcites →https://doi.org/10.1021/jm0306430openalex-snapshot
Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy
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MetaSite: Understanding Metabolism in Human Cytochromes from the Perspective of the Chemist
inferredcites →https://doi.org/10.1021/jm060551lopenalex-snapshot
Prediction of Activation Energies for Hydrogen Abstraction by Cytochrome P450
inferredcites →https://doi.org/10.1021/ml100016xopenalex-snapshot
SMARTCyp: A 2D Method for Prediction of Cytochrome P450-Mediated Drug Metabolism
inferredcites →https://doi.org/10.1021/tx500444eopenalex-snapshot
Survey of Human Oxidoreductases and Cytochrome P450 Enzymes Involved in the Metabolism of Xenobiotic and Natural Chemicals
inferredcites →https://doi.org/10.1038/nbt.1581openalex-snapshot
Comprehensive characterization of cytochrome P450 isozyme selectivity across chemical libraries
inferredcites →https://doi.org/10.1038/nrd4581openalex-snapshot
Predicting drug metabolism: experiment and/or computation?
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SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
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Predicting the binding modes and sites of metabolism of xenobiotics
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St John's Wort: Effect on CYP3A4 activity
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Computer-aided prediction of xenobiotic metabolism in the human body
inferredcites →https://doi.org/10.1080/10629360802083871openalex-snapshot
An evaluation of the implementation of the Cramer classification scheme in the Toxtree software
inferredcites →https://doi.org/10.1080/15376510701857320openalex-snapshot
In Silico Tools for Sharing Data and Knowledge on Toxicity and Metabolism: Derek for Windows, Meteor, and Vitic
inferredcites →https://doi.org/10.1093/bioinformatics/btq584openalex-snapshot
The SMARTCyp cytochrome P450 metabolism prediction server
inferredcites →https://doi.org/10.1093/bioinformatics/btu761openalex-snapshot
XenoSite server: a web-available site of metabolism prediction tool
inferredcites →https://doi.org/10.1093/bioinformatics/btv043openalex-snapshot
CypRules: a rule-based P450 inhibition prediction server
inferredcites →https://doi.org/10.1093/bioinformatics/btv087openalex-snapshot
SOMP: web server for in silico prediction of sites of metabolism for drug-like compounds
inferredcites →https://doi.org/10.1093/bioinformatics/btw350openalex-snapshot
A simple model predicts UGT-mediated metabolism
inferredcites →https://doi.org/10.1093/nar/gkx1037openalex-snapshot
DrugBank 5.0: a major update to the DrugBank database for 2018
inferredcites →https://doi.org/10.1145/1656274.1656280openalex-snapshot
KNIME - the Konstanz information miner
inferredcites →https://doi.org/10.1186/1758-2946-6-29openalex-snapshot
Cytochrome P450 site of metabolism prediction from 2D topological fingerprints using GPU accelerated probabilistic classifiers
inferredcites →https://doi.org/10.1186/s12918-015-0241-4openalex-snapshot
PROXIMAL: a method for Prediction of Xenobiotic Metabolism
inferredcites →https://doi.org/10.1517/17425255.2014.876006openalex-snapshot
The role of drug metabolizing enzymes in clearance
inferredcites →https://doi.org/10.17863/cam.16274openalex-snapshot
Molecular Similarity and Xenobiotic Metabolism
inferredcites →https://doi.org/10.2174/1389200217666160513144551openalex-snapshot
Improved Prediction of Michaelis Constants in CYP450-Mediated Reactions by Resilient Back Propagation Algorithm
inferredcites →https://doi.org/10.2174/1389200218666170607102104openalex-snapshot
Recent Advances of Computational Modeling for Predicting Drug Metabolism: A Perspective
inferredcites →https://doi.org/10.2174/1389200219666181019094526openalex-snapshot
Survey of Machine Learning Techniques for Prediction of the Isoform Specificity of Cytochrome P450 Substrates
inferredcites →https://doi.org/10.2174/1389450118666170125144557openalex-snapshot
Cytochrome P450 Structure, Function and Clinical Significance: A Review

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Prediction of Cytochrome P450 Substrates Using the Explainable Multitask Deep Learning Models
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First Insight into the Formation of In Vivo Transformation Products of 2-Ethylhexyl diphenyl phosphate in Zebrafish and Prediction of Their Potential Toxicities
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00482openalex-snapshot
Dissecting the Structural Plasticity and Dynamics of Cytochrome P450 2B4 by Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c01091openalex-snapshot
Deciphering Reaction Determinants of Altered-Activity CYP2D6 Variants by Well-Tempered Metadynamics Simulation and QM/MM Calculations
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00144openalex-snapshot
CyProduct: A Software Tool for Accurately Predicting the Byproducts of Human Cytochrome P450 Metabolism
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c00762openalex-snapshot
Site-of-Metabolism Prediction with Aleatoric and Epistemic Uncertainty Quantification
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c00819openalex-snapshot
Automated Annotation of Sites of Metabolism from Biotransformation Data
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c00074openalex-snapshot
EviCYP: In Silico Prediction of Cytochrome P450 Substrates Based on Vector Quantization and Evidential Deep Learning
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00376openalex-snapshot
FAME 3: Predicting the Sites of Metabolism in Synthetic Compounds and Natural Products for Phase 1 and Phase 2 Metabolic Enzymes
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.0c00564openalex-snapshot
Nitrogen-Walk Approach to Explore Bioisosteric Replacements in a Series of Potent A2B Adenosine Receptor Antagonists
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.4c00131openalex-snapshot
Novel Acyl Thiourea-Based Hydrophobic Tagging Degraders Exert Potent Anti-Influenza Activity through Two Distinct Endonuclease Polymerase Acidic-Targeted Degradation Pathways
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.6c02126openalex-snapshot
Contrastive Learning for Metabolite-Aware Oral Drug Design
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.5c00740openalex-snapshot
Metabolite Identification Data in Drug Discovery, Part 2: Site-of-Metabolism Annotation, Analysis, and Exploration for Machine Learning
inferred← citeshttps://doi.org/10.1021/acsbiomedchemau.6c00119openalex-snapshot
A Structural and Dynamic Perspective on Xenobiotic Metabolism by Cytochrome P450
inferred← citeshttps://doi.org/10.1021/acsmedchemlett.3c00464openalex-snapshot
Chemical Catalysis Guides Structural Identification for the Major In Vivo Metabolite of the BET Inhibitor JQ1
inferred← citeshttps://doi.org/10.1021/acsomega.0c05963openalex-snapshot
Fiber-Reinforced-Phospholipid Vehicle-Based Delivery of l -Ascorbic Acid: Development, Characterization, ADMET Profiling, and Efficacy by a Randomized, Single-Dose, Crossover Oral Bioavailability Study
inferred← citeshttps://doi.org/10.1021/acsomega.3c05377openalex-snapshot
Optimization of 3-Cyano-7-cyclopropylamino-pyrazolo[1,5- a ]pyrimidines toward the Development of an In Vivo Chemical Probe for CSNK2A
inferred← citeshttps://doi.org/10.1021/acsomega.4c05723openalex-snapshot
XenoMet: A Corpus of Texts to Extract Data on Metabolites of Xenobiotics
inferred← citeshttps://doi.org/10.1021/acssynbio.9b00399openalex-snapshot
Synthetic Derivatives of (+)-epi-α-Bisabolol Are Formed by Mammalian Cytochromes P450 Expressed in a Yeast Reconstituted Pathway
inferred← citeshttps://doi.org/10.1038/s41598-023-46393-5openalex-snapshot
DNA hypomethylation characterizes genes encoding tissue-dominant functional proteins in liver and skeletal muscle
inferred← citeshttps://doi.org/10.1039/c9md00396gopenalex-snapshot
Scaffold-hopping as a strategy to address metabolic liabilities of aromatic compounds
inferred← citeshttps://doi.org/10.1039/d0ay02106gopenalex-snapshot
Identification and characterization of in vitro , in vivo , and reactive metabolites of tandutinib using liquid chromatography ion trap mass spectrometry
inferred← citeshttps://doi.org/10.1039/d0ra07838gopenalex-snapshot
In silico approach: biological prediction of nordentatin derivatives as anticancer agent inhibitors in the cAMP pathway
inferred← citeshttps://doi.org/10.1039/d0sc02639eopenalex-snapshot
Prediction of drug metabolites using neural machine translation
inferred← citeshttps://doi.org/10.1039/d2ra02848dopenalex-snapshot
Profiling of in vivo , in vitro and reactive zorifertinib metabolites using liquid chromatography ion trap mass spectrometry
inferred← citeshttps://doi.org/10.1039/d2ra02885aopenalex-snapshot
A validated LC-MS/MS analytical method for the quantification of pemigatinib: metabolic stability evaluation in human liver microsomes
inferred← citeshttps://doi.org/10.1039/d2ra05246fopenalex-snapshot
3,4,3′-Tri- O -methylellagic acid as an anticancer agent: in vitro and in silico studies
inferred← citeshttps://doi.org/10.1039/d4fd00004hopenalex-snapshot
Exploring the selectivity of cytochrome P450 for enhanced novel anticancer agent synthesis
inferred← citeshttps://doi.org/10.1039/d5an01036eopenalex-snapshot
Development and validation of a quick and sensitive UPLC-MS/MS method for measuring ensartinib in HLMs: investigation of structural alerts associated with metabolic lability and in silico toxicity
inferred← citeshttps://doi.org/10.1039/d5an01155hopenalex-snapshot
Quantification of buparlisib in human liver microsomes employing an ultra-fast, sensitive UPLC-MS/MS method: in vitro and in silico metabolic stability evaluation
inferred← citeshttps://doi.org/10.1039/d5ay00294jopenalex-snapshot
An ultra-fast UPLC-MS/MS approach for the quantification of baricitinib in the HLM matrix: greenness assessment with application to in vitro and in silico metabolic stability studies
inferred← citeshttps://doi.org/10.1039/d5ay00513bopenalex-snapshot
Validated green ultra-fast UPLC-MS/MS method for the quantification of fedratinib in an HLM matrix: application to in vitro and in silico metabolic stability studies
inferred← citeshttps://doi.org/10.1039/d5ay01035gopenalex-snapshot
Assessment of the metabolic stability of avapritinib in human liver microsomes using a fast and green UPLC-MS/MS method: screening for structural alarms associated with metabolic lability and in silico toxicity
inferred← citeshttps://doi.org/10.1039/d5ay01691fopenalex-snapshot
Developing and validating a sensitive and fast UPLC-MS/MS method for estimating the in vitro metabolic stability of crenolanib in HLMs: identification of structural alarms related to the in silico toxicity and metabolic lability
inferred← citeshttps://doi.org/10.1039/d5ay02096dopenalex-snapshot
A hydrophilic interaction UPLC-MS/MS quantitative method for the quantification of saracatinib in the human liver microsome matrix and its application in in vitro metabolic stability assessment
inferred← citeshttps://doi.org/10.1039/d5sc04631aopenalex-snapshot
DeepMetab: a comprehensive and mechanistically informed graph learning framework for end-to-end drug metabolism prediction
inferred← citeshttps://doi.org/10.1080/00498254.2022.2136042openalex-snapshot
A discovery biotransformation strategy: combining in silico tools with high-resolution mass spectrometry and software-assisted data analysis for high-throughput metabolism
inferred← citeshttps://doi.org/10.1080/00498254.2024.2361457openalex-snapshot
An in silico investigation of the toxicological effects and biological activities of 3-phenoxybenzoic acid and its metabolite products
inferred← citeshttps://doi.org/10.1080/07388551.2026.2691230openalex-snapshot
From discovery to application: cytochrome P450 enzyme in filamentous fungi for biosynthesis of steroids
inferred← citeshttps://doi.org/10.1080/10406638.2022.2161585openalex-snapshot
A Schiff Base with Polymorphic Structure ( Z ′ = 2): Investigations with Computational Techniques and in Silico Predictions
inferred← citeshttps://doi.org/10.1080/10643389.2024.2365907openalex-snapshot
Quantum and classical computational synergy for emerging contaminants management: Advanced insights into cytochrome P450 metabolic mechanisms
inferred← citeshttps://doi.org/10.1080/13880209.2023.2173253openalex-snapshot
Assessments of CYP‑inhibition‑based drug–drug interaction between vonoprazan and poziotinib in vitro and in vivo
inferred← citeshttps://doi.org/10.1080/17425255.2021.1998454openalex-snapshot
Machine learning models in the prediction of drug metabolism: challenges and future perspectives
inferred← citeshttps://doi.org/10.1089/omi.2023.0075openalex-snapshot
A Robust Machine Learning Framework Built Upon Molecular Representations Predicts CYP450 Inhibition: Toward Precision in Drug Repurposing
inferred← citeshttps://doi.org/10.1093/bib/bbad041openalex-snapshot
Improving drug–drug interactions prediction with interpretability via meta-path-based information fusion
inferred← citeshttps://doi.org/10.1093/bioinformatics/btac201openalex-snapshot
Boost-RS: boosted embeddings for recommender systems and its application to enzyme–substrate interaction prediction
inferred← citeshttps://doi.org/10.1093/bioinformatics/btad089openalex-snapshot
Using graph neural networks for site-of-metabolism prediction and its applications to ranking promiscuous enzymatic products
inferred← citeshttps://doi.org/10.1109/cibcb58642.2024.10702115openalex-snapshot
Predicting Metabolic Reactions with a Molecular Transformer for Drug Design Optimization
inferred← citeshttps://doi.org/10.1109/cibcb66090.2025.11177140openalex-snapshot
Improving the Efficiency and the Validity of Molecular Transformers
inferred← citeshttps://doi.org/10.1124/dmd.121.000744openalex-snapshot
Unusual Biotransformation Reactions of Drugs and Drug Candidates
inferred← citeshttps://doi.org/10.1142/s2737416526500018openalex-snapshot
Investigation of In-silico DFT, ADMET Prediction and Molecular Docking Insight: Synthesis and in-vitro α-Amylase Activity of Novel Benzoxazole and Benzothiazole Scaffolds
inferred← citeshttps://doi.org/10.1155/ianc/9508534openalex-snapshot
An Ultrafast UPLC‐MS/MS Approach for Determining the In Vitro Metabolic Stability of Duvelisib in the HLMs: In Silico Screening for Metabolic Lability, ADME Features, and DEREK Alerts
inferred← citeshttps://doi.org/10.1166/jbn.2024.3921openalex-snapshot
Nanopeptides Stop the Binding Between the Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) Spike Protein and Angiotensin-Converting Enzyme 2 (ACE 2) Receptor
inferred← citeshttps://doi.org/10.1177/2472630320962716openalex-snapshot
Artificial Intelligence (AI) to the Rescue: Deploying Machine Learning to Bridge the Biorelevance Gap in Antioxidant Assays
inferred← citeshttps://doi.org/10.1186/s12859-021-04363-6openalex-snapshot
Constructing xenobiotic maps of metabolism to predict enzymes catalyzing metabolites capable of binding to DNA
inferred← citeshttps://doi.org/10.1186/s13321-026-01161-1openalex-snapshot
FAME3R: an efficient, practical and reliable open-source tool for predicting phase 1 and phase 2 sites of metabolism
inferred← citeshttps://doi.org/10.1186/s43042-021-00182-9openalex-snapshot
In silico investigations on curcuminoids from Curcuma longa as positive regulators of the Wnt/β-catenin signaling pathway in wound healing
inferred← citeshttps://doi.org/10.1186/s43141-022-00370-zopenalex-snapshot
Hesperidin abrogates bisphenol A endocrine disruption through binding with fibroblast growth factor 21 (FGF-21), α-amylase and α-glucosidase: an in silico molecular study
inferred← citeshttps://doi.org/10.1556/1326.2024.01290openalex-snapshot
An ultra-fast validated green UPLC-MS/MS approach for the evaluation of zanubrutinib in vitro metabolic stability in human liver microsomes: Screening for in silico metabolic lability, ADME parameters, and DEREK toxic alerts
inferred← citeshttps://doi.org/10.1556/1326.2024.01300openalex-snapshot
An ultra-fast validated green UPLC-MS/MS method for the quantification of osimertinib in human liver microsomes: Screening for ADME parameters and in vitro metabolic stability
inferred← citeshttps://doi.org/10.20517/jeea.2026.34openalex-snapshot
Artificial intelligence for toxicokinetic parameterization in environmental exposure assessment
inferred← citeshttps://doi.org/10.21203/rs.3.rs-4741807/v1openalex-snapshot
Bidirectional Chemical Intelligent Net: A unified deep learning–based framework for predicting chemical reactions
inferred← citeshttps://doi.org/10.2147/dddt.s274118openalex-snapshot
LC-MS/MS Estimation of the Anti-Cancer Agent Tandutinib Levels in Human Liver Microsomes: Metabolic Stability Evaluation Assay
inferred← citeshttps://doi.org/10.2147/dddt.s321330openalex-snapshot
LC–MS/MS Estimation of Rociletinib Levels in Human Liver Microsomes: Application to Metabolic Stability Estimation
inferred← citeshttps://doi.org/10.2174/0113816128341167250520063502openalex-snapshot
Metabolic Targets in CRC: The Emerging Role of Cytochrome P450 Inhibitors
inferred← citeshttps://doi.org/10.2174/0113892002356402250130075811openalex-snapshot
A Review on Drug-Metabolizing Enzymes, Transporters, and Gut Microbiota on Pharmacokinetics in High-Altitude Environment
inferred← citeshttps://doi.org/10.2174/0113892002383220250729100138openalex-snapshot
Emerging Approaches in Data-Driven Drug Discovery for Rare Diseases
inferred← citeshttps://doi.org/10.2174/1381612825666190903155935openalex-snapshot
In-Silico Modeling in Drug Metabolism and Interaction: Current Strategies of Lead Discovery
inferred← citeshttps://doi.org/10.2174/1389200221666200714144911openalex-snapshot
Application of Advanced Technologies in Natural Product Research: A Review with Special Emphasis on ADMET Profiling
inferred← citeshttps://doi.org/10.2174/1389200224666221227094144openalex-snapshot
Machine Learning in Drug Metabolism Study
inferred← citeshttps://doi.org/10.22159/ijap.2023v15i4.48109openalex-snapshot
IN SILICO STUDY OF SOME FLAVONOID COMPOUNDS AGAINST ACE-2 RECEPTORS AS ANTI-COVID-19
inferred← citeshttps://doi.org/10.33263/briac114.1236412379openalex-snapshot
Piperaquine- and Aspirin- Mediated Protective Role of HSP70 and HSP90 as Modes to Strengthen the Natural Immunity against Potent SARS-CoV-2
inferred← citeshttps://doi.org/10.3389/fbinf.2026.1839606openalex-snapshot
In silico drug discovery pipelines targeting antibiotic resistance: from genomes to leads
inferred← citeshttps://doi.org/10.3389/fchem.2019.00402openalex-snapshot
GLORY: Generator of the Structures of Likely Cytochrome P450 Metabolites Based on Predicted Sites of Metabolism
inferred← citeshttps://doi.org/10.3389/fchem.2024.1323738openalex-snapshot
Assessment of the in vitro metabolic stability of CEP-37440, a selective FAK/ALK inhibitor, in HLMs using fast UPLC–MS/MS method: in silico metabolic lability and DEREK alerts screening
inferred← citeshttps://doi.org/10.3389/fchem.2026.1869559openalex-snapshot
MetaCYP: a unified framework for prediction of cytochrome P450 metabolic sites and reaction types via multimodal deep learning
inferred← citeshttps://doi.org/10.3389/fchem.2026.1988344openalex-snapshot
Cytochrome P450 inhibitors: friends or foes?
inferred← citeshttps://doi.org/10.3389/fphar.2020.00683openalex-snapshot
In Silico Pharmacogenetics CYP2D6 Study Focused on the Pharmacovigilance of Herbal Antidepressants
inferred← citeshttps://doi.org/10.3389/ftox.2022.932445openalex-snapshot
Impact of Established and Emerging Software Tools on the Metabolite Identification Landscape
inferred← citeshttps://doi.org/10.3390/ijms20153633openalex-snapshot
Herb-Induced Liver Injury: Phylogenetic Relationship, Structure-Toxicity Relationship, and Herb-Ingredient Network Analysis
inferred← citeshttps://doi.org/10.3390/ijms21207492openalex-snapshot
Computer-Aided Estimation of Biological Activity Profiles of Drug-Like Compounds Taking into Account Their Metabolism in Human Body
inferred← citeshttps://doi.org/10.3390/ijms222413215openalex-snapshot
A Conserved Allosteric Site on Drug-Metabolizing CYPs: A Systematic Computational Assessment
inferred← citeshttps://doi.org/10.3390/ijms232314561openalex-snapshot
Developmental and Reproductive Impacts of Four Bisphenols in Daphnia magna
inferred← citeshttps://doi.org/10.3390/ijms241311064openalex-snapshot
MetaSpot: A General Approach for Recognizing the Reactive Atoms Undergoing Metabolic Reactions Based on the MetaQSAR Database
inferred← citeshttps://doi.org/10.3390/ijms26178338openalex-snapshot
Testing Strategies for Metabolite-Mediated Neurotoxicity
inferred← citeshttps://doi.org/10.3390/medicina60101626openalex-snapshot
An Ultra-Fast Green UHPLC-MS/MS Method for Assessing the In Vitro Metabolic Stability of Dovitinib: In Silico Study for Absorption, Distribution, Metabolism, Excretion, Metabolic Lability, and DEREK Alerts
inferred← citeshttps://doi.org/10.3390/molecules26072098openalex-snapshot
MetaTREE, a Novel Database Focused on Metabolic Trees, Predicts an Important Detoxification Mechanism: The Glutathione Conjugation
inferred← citeshttps://doi.org/10.3390/molecules26154678openalex-snapshot
CYPstrate: A Set of Machine Learning Models for the Accurate Classification of Cytochrome P450 Enzyme Substrates and Non-Substrates
inferred← citeshttps://doi.org/10.3390/molecules28052322openalex-snapshot
Development of an LC-MS/MS Method for Quantification of Sapitinib in Human Liver Microsomes: In Silico and In Vitro Metabolic Stability Evaluation
inferred← citeshttps://doi.org/10.3390/molecules28052368openalex-snapshot
Development and Validation of a Rapid LC-MS/MS Method for Quantifying Alvocidib: In Silico and In Vitro Metabolic Stability Estimation in Human Liver Microsomes
inferred← citeshttps://doi.org/10.3390/molecules28062618openalex-snapshot
Assessment of In Silico and In Vitro Selpercatinib Metabolic Stability in Human Liver Microsomes Using a Validated LC-MS/MS Method
inferred← citeshttps://doi.org/10.3390/molecules28207220openalex-snapshot
An Ultrafast UPLC–MS/MS Method for Characterizing the In Vitro Metabolic Stability of Acalabrutinib
inferred← citeshttps://doi.org/10.3390/molecules29071474openalex-snapshot
In Silico and Chromatographic Methods for Analysis of Biotransformation of Prospective Neuroprotective Pyrrole-Based Hydrazone in Isolated Rat Hepatocytes
inferred← citeshttps://doi.org/10.3390/molecules31040751openalex-snapshot
Probing Combined Experimental and Computational Profiling to Identify N-(benzo[d]thiazol-2-yl) Carboxamide Derivatives: A Path to Potent α-Amylase and α-Glucosidase Inhibitors for Treating Diabetes Mellitus
inferred← citeshttps://doi.org/10.3390/ph14050472openalex-snapshot
Descriptors of Cytochrome Inhibitors and Useful Machine Learning Based Methods for the Design of Safer Drugs
inferred← citeshttps://doi.org/10.3390/ph18010047openalex-snapshot
Harnessing the AI/ML in Drug and Biological Products Discovery and Development: The Regulatory Perspective
inferred← citeshttps://doi.org/10.3390/pharmaceutics14010092openalex-snapshot
Packaging and Delivery of Asthma Therapeutics
inferred← citeshttps://doi.org/10.3390/pharmaceutics14122665openalex-snapshot
A Transversal Approach Combining In Silico, In Vitro and In Vivo Models to Describe the Metabolism of the Receptor Interacting Protein 1 Kinase Inhibitor Sibiriline
inferred← citeshttps://doi.org/10.3390/pharmaceutics15102449openalex-snapshot
Evaluation of Alectinib Metabolic Stability in HLMs Using Fast LC-MS/MS Method: In Silico ADME Profile, P450 Metabolic Lability, and Toxic Alerts Screening
inferred← citeshttps://doi.org/10.3390/separations10040247openalex-snapshot
A Rapid and Sensitive UPLC-MS/MS Method for Quantifying Capmatinib in Human Liver Microsomes: Evaluation of Metabolic Stability by In Silico and In Vitro Analysis
inferred← citeshttps://doi.org/10.3390/separations10050278openalex-snapshot
An UPLC–ESI–MS/MS Bioanalytical Methodology for the Quantification of Gilteritinib in Human Liver Microsomes: Application to In Vitro and In Silico Metabolic Stability Estimation
inferred← citeshttps://doi.org/10.3390/separations10050302openalex-snapshot
Development of a Fast and Sensitive UPLC–MS/MS Analytical Methodology for Fenebrutinib Estimation in Human Liver Microsomes: In Vitro and In Silico Metabolic Stability Evaluation
inferred← citeshttps://doi.org/10.3390/separations10080450openalex-snapshot
A Fast LC-MS/MS Methodology for Estimating Savolitinib in Human Liver Microsomes: Assessment of Metabolic Stability Using In Vitro Metabolic Incubation and In Silico Software Analysis
inferred← citeshttps://doi.org/10.3390/separations10090472openalex-snapshot
A Sensitive, Green, and Fast LC–MS/MS Analytical Method for the Quantification of Ribociclib: Evaluation of the Metabolic Stability in HLMs
inferred← citeshttps://doi.org/10.36468/pharmaceutical-sciences.1136openalex-snapshot
Uncovering the Role of Cow Urine as a Bioenhancer Investigated Towards Network Pharmacology
inferred← citeshttps://doi.org/10.3762/bxiv.2020.106.v1openalex-snapshot
In silico approach: Anthocyanin derivatives as potential inhibitors of the COVID-19 main protease
inferred← citeshttps://doi.org/10.4103/1673-5374.373681openalex-snapshot
Strategies for translating proteomics discoveries into drug discovery for dementia
inferred← citeshttps://doi.org/10.4155/bio-2021-0132openalex-snapshot
Cytochrome P450 Enzymes: A Review on Drug Metabolizing Enzyme Inhibition Studies in Drug Discovery and Development
inferred← citeshttps://doi.org/10.53730/ijhs.v6ns1.6880openalex-snapshot
Review article
inferred← citeshttps://doi.org/10.5985/emcr.20250014openalex-snapshot
Potential ability of human cytochrome P450 isozymes to metabolize dioxins involved in the Yusho incident
inferred← citeshttps://doi.org/10.6084/m9.figshare.16655498openalex-snapshot
Additional file 10 of Constructing xenobiotic maps of metabolism to predict enzymes catalyzing metabolites capable of binding to DNA
inferred← citeshttps://doi.org/10.6084/m9.figshare.16655501openalex-snapshot
Additional file 11 of Constructing xenobiotic maps of metabolism to predict enzymes catalyzing metabolites capable of binding to DNA
inferred← citeshttps://doi.org/10.6084/m9.figshare.16655504openalex-snapshot
Additional file 12 of Constructing xenobiotic maps of metabolism to predict enzymes catalyzing metabolites capable of binding to DNA
inferred← citeshttps://doi.org/10.6084/m9.figshare.16655507openalex-snapshot
Additional file 13 of Constructing xenobiotic maps of metabolism to predict enzymes catalyzing metabolites capable of binding to DNA
inferred← citeshttps://doi.org/10.6084/m9.figshare.16655510openalex-snapshot
Additional file 14 of Constructing xenobiotic maps of metabolism to predict enzymes catalyzing metabolites capable of binding to DNA
inferred← citeshttps://doi.org/10.6084/m9.figshare.16655513openalex-snapshot
Additional file 1 of Constructing xenobiotic maps of metabolism to predict enzymes catalyzing metabolites capable of binding to DNA
inferred← citeshttps://doi.org/10.6084/m9.figshare.16655516openalex-snapshot
Additional file 2 of Constructing xenobiotic maps of metabolism to predict enzymes catalyzing metabolites capable of binding to DNA
inferred← citeshttps://doi.org/10.6084/m9.figshare.16655519openalex-snapshot
Additional file 3 of Constructing xenobiotic maps of metabolism to predict enzymes catalyzing metabolites capable of binding to DNA
inferred← citeshttps://doi.org/10.6084/m9.figshare.16655522openalex-snapshot
Additional file 4 of Constructing xenobiotic maps of metabolism to predict enzymes catalyzing metabolites capable of binding to DNA
inferred← citeshttps://doi.org/10.6084/m9.figshare.16655525openalex-snapshot
Additional file 5 of Constructing xenobiotic maps of metabolism to predict enzymes catalyzing metabolites capable of binding to DNA
inferred← citeshttps://doi.org/10.6084/m9.figshare.16655528openalex-snapshot
Additional file 6 of Constructing xenobiotic maps of metabolism to predict enzymes catalyzing metabolites capable of binding to DNA
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