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Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms

https://doi.org/10.1021/ci200542m

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inferredcites →https://doi.org/10.1002/(sici)1097-0134(19980815)32:3<381::aid-prot12>3.0.co;2-5openalex-snapshot

Hydration energy landscape of the active site cavity in cytochrome P450cam

inferredcites →https://doi.org/10.1002/3527603743.ch9openalex-snapshot

WOMBAT: World of Molecular Bioactivity

inferredcites →https://doi.org/10.1002/3527607676.ch12openalex-snapshot

GRID‐Derived Molecular Interaction Fields for Predicting the Site of Metabolism in Human Cytochromes

inferredcites →https://doi.org/10.1002/3527607676.ch9openalex-snapshot

Molecular Interaction Fields in ADME and Safety

inferredcites →https://doi.org/10.1002/9783527633326.ch10openalex-snapshot

Consideration of Water and Solvation Effects in Virtual Screening

inferredcites →https://doi.org/10.1002/bip.20290openalex-snapshot

Structural and dynamic properties of cytochrome P450 BM‐3 in pure water and in a dimethylsulfoxide/water mixture

inferredcites →https://doi.org/10.1002/bip.20577openalex-snapshot

Toward understanding the inactivation mechanism of monooxygenase P450 BM‐3 by organic cosolvents: A molecular dynamics simulation study

inferredcites →https://doi.org/10.1002/cmdc.200700312openalex-snapshot

SyGMa: Combining Expert Knowledge and Empirical Scoring in the Prediction of Metabolites

inferredcites →https://doi.org/10.1002/cmdc.200800384openalex-snapshot

CypScore: Quantitative Prediction of Reactivity toward Cytochromes P450 Based on Semiempirical Molecular Orbital Theory

inferredcites →https://doi.org/10.1002/cmdc.200900101openalex-snapshot

Biological Profiling of Anti‐HIV Agents and Insight into CCR5 Antagonist Binding Using in silico Techniques

inferredcites →https://doi.org/10.1002/cmdc.201000358openalex-snapshot

Probing Small‐Molecule Binding to Cytochrome P450 2D6 and 2C9: An In Silico Protocol for Generating Toxicity Alerts

inferredcites →https://doi.org/10.1002/jbt.20180openalex-snapshot

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inferredcites →https://doi.org/10.1002/jcc.1058openalex-snapshot

6‐31G* basis set for third‐row atoms

inferredcites →https://doi.org/10.1002/jcc.20079openalex-snapshot

Classical force field parameters for the heme prosthetic group of cytochrome c

inferredcites →https://doi.org/10.1002/jcc.20221openalex-snapshot

New AMBER force field parameters of heme iron for cytochrome P450s determined by quantum chemical calculations of simplified models

inferredcites →https://doi.org/10.1002/jcc.20290openalex-snapshot

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inferredcites →https://doi.org/10.1002/jcc.21287openalex-snapshot

CHARMM: The biomolecular simulation program

inferredcites →https://doi.org/10.1002/jcc.21568openalex-snapshot

Mechanism of the decrease in catalytic activity of human cytochrome P450 2C9 polymorphic variants investigated by computational analysis

inferredcites →https://doi.org/10.1002/jcc.21922openalex-snapshot

Quantum mechanically derived AMBER‐compatible heme parameters for various states of the cytochrome P450 catalytic cycle

inferredcites →https://doi.org/10.1002/jcc.540040211openalex-snapshot

CHARMM : A program for macromolecular energy, minimization, and dynamics calculations

inferredcites →https://doi.org/10.1002/jcc.540150503openalex-snapshot

ICM—A new method for protein modeling and design: Applications to docking and structure prediction from the distorted native conformation

inferredcites →https://doi.org/10.1002/minf.200900086openalex-snapshot

Quantitative Prediction of Regioselectivity Toward Cytochrome P450/3A4 Using Machine Learning Approaches

inferredcites →https://doi.org/10.1002/prot.20829openalex-snapshot

Three‐dimensional model of the human aromatase enzyme and density functional parameterization of the iron‐containing protoporphyrin IX for a molecular dynamics study of heme‐cysteinato cytochromes

inferredcites →https://doi.org/10.1002/prot.20951openalex-snapshot

Multiple molecular dynamics simulations of human p450 monooxygenase CYP2C9: The molecular basis of substrate binding and regioselectivity toward warfarin

inferredcites →https://doi.org/10.1002/prot.22052openalex-snapshot

MolAxis: Efficient and accurate identification of channels in macromolecules

inferredcites →https://doi.org/10.1002/prot.22711openalex-snapshot

Improved side‐chain torsion potentials for the Amber ff99SB protein force field

inferredcites →https://doi.org/10.1002/prot.340080302openalex-snapshot

Automated docking of substrates to proteins by simulated annealing

inferredcites →https://doi.org/10.1002/qsar.19930120103openalex-snapshot

Generating Optimal Linear PLS Estimations (GOLPE): An Advanced Chemometric Tool for Handling 3D‐QSAR Problems

inferredcites →https://doi.org/10.1006/jmbi.1996.0477openalex-snapshot

A Fast Flexible Docking Method using an Incremental Construction Algorithm

inferredcites →https://doi.org/10.1006/jmbi.1996.0897openalex-snapshot

Development and validation of a genetic algorithm for flexible docking 1 1Edited by F. E. Cohen

inferredcites →https://doi.org/10.1006/jmbi.2000.4154openalex-snapshot

How do substrates enter and products exit the buried active site of cytochrome P450cam? 1. Random expulsion molecular dynamics investigation of ligand access channels and mechanisms 1 1Edited by J. Thornton

inferredcites →https://doi.org/10.1006/jmbi.2000.4155openalex-snapshot

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inferredcites →https://doi.org/10.1007/978-0-387-49785-3openalex-snapshot

Prodrugs

inferredcites →https://doi.org/10.1007/978-94-009-3937-0_7openalex-snapshot

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inferredcites →https://doi.org/10.1007/bf00355042openalex-snapshot

Three-dimensional quantitative structure-activity relationships of steroid aromatase inhibitors

inferredcites →https://doi.org/10.1007/s00204-008-0332-8openalex-snapshot

Inhibition and induction of human cytochrome P450 enzymes: current status

inferredcites →https://doi.org/10.1007/s00894-009-0571-5openalex-snapshot

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inferredcites →https://doi.org/10.1007/s10822-005-9019-xopenalex-snapshot

Molecular shape and electrostatics in the encoding of relevant chemical information

inferredcites →https://doi.org/10.1007/s10822-008-9225-4openalex-snapshot

Considerations and recent advances in QSAR models for cytochrome P450-mediated drug metabolism prediction

inferredcites →https://doi.org/10.1007/s10822-009-9260-9openalex-snapshot

ChEMBL. An interview with John Overington, team leader, chemogenomics at the European Bioinformatics Institute Outstation of the European Molecular Biology Laboratory (EMBL-EBI)

inferredcites →https://doi.org/10.1007/s10822-010-9336-6openalex-snapshot

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inferredcites →https://doi.org/10.1007/s10822-010-9347-3openalex-snapshot

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inferredcites →https://doi.org/10.1007/s11095-008-9807-9openalex-snapshot

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inferredcites →https://doi.org/10.1016/0006-3002(53)90292-3openalex-snapshot

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inferredcites →https://doi.org/10.1016/0010-4655(95)00041-dopenalex-snapshot

AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of molecules

inferredcites →https://doi.org/10.1016/j.abb.2003.12.035openalex-snapshot

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inferredcites →https://doi.org/10.1016/j.abb.2011.02.020openalex-snapshot

Active-site residues move independently from the rest of the protein in a 200 ns molecular dynamics simulation of cytochrome P450 CYP119

inferredcites →https://doi.org/10.1016/j.bbagen.2006.07.005openalex-snapshot

The ins and outs of cytochrome P450s

inferredcites →https://doi.org/10.1016/j.bbagen.2006.09.013openalex-snapshot

What common structural features and variations of mammalian P450s are known to date?

inferredcites →https://doi.org/10.1016/j.bbapap.2005.07.044openalex-snapshot

Multiple molecular recognition mechanisms. Cytochrome P450—A case study

inferredcites →https://doi.org/10.1016/j.bbapap.2010.06.008openalex-snapshot

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inferredcites →https://doi.org/10.1016/j.bbapap.2010.07.017openalex-snapshot

Flexibility of human cytochrome P450 enzymes: Molecular dynamics and spectroscopy reveal important function-related variations

inferredcites →https://doi.org/10.1016/j.bbrc.2008.12.099openalex-snapshot

A steered molecular dynamics method with adaptive direction adjustments

inferredcites →https://doi.org/10.1016/j.bcp.2010.12.003openalex-snapshot

Evaluation of in vitro PXR-based assays and in silico modeling approaches for understanding the binding of a structurally diverse set of drugs to PXR

inferredcites →https://doi.org/10.1016/j.bmc.2006.12.026openalex-snapshot

Crystal structure of the PXR–T1317 complex provides a scaffold to examine the potential for receptor antagonism

inferredcites →https://doi.org/10.1016/j.bpj.2010.02.034openalex-snapshot

Improved Ligand-Protein Binding Affinity Predictions Using Multiple Binding Modes

inferredcites →https://doi.org/10.1016/j.bpj.2011.08.020openalex-snapshot

Active-Site Hydration and Water Diffusion in Cytochrome P450cam: A Highly Dynamic Process

inferredcites →https://doi.org/10.1016/j.cbi.2006.12.009openalex-snapshot

Induction of drug metabolizing enzymes: A survey of in vitro methodologies and interpretations used in the pharmaceutical industry—Do they comply with FDA recommendations?

inferredcites →https://doi.org/10.1016/j.drudis.2006.05.001openalex-snapshot

Designing better drugs: predicting cytochrome P450 metabolism

inferredcites →https://doi.org/10.1016/j.jmb.2010.05.069openalex-snapshot

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inferredcites →https://doi.org/10.1016/j.neuropharm.2011.03.007openalex-snapshot

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inferredcites →https://doi.org/10.1016/j.str.2007.09.017openalex-snapshot

Geometry-Based Sampling of Conformational Transitions in Proteins

inferredcites →https://doi.org/10.1016/j.str.2007.10.007openalex-snapshot

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inferredcites →https://doi.org/10.1016/j.tox.2004.06.036openalex-snapshot

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inferredcites →https://doi.org/10.1016/j.toxlet.2009.08.005openalex-snapshot

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inferredcites →https://doi.org/10.1016/s0006-3495(03)74832-2openalex-snapshot

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inferredcites →https://doi.org/10.1016/s0022-3565(24)34919-5openalex-snapshot

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inferredcites →https://doi.org/10.1016/s0026-895x(24)09261-7openalex-snapshot

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inferredcites →https://doi.org/10.1016/s0065-3233(03)66004-3openalex-snapshot

Free Energy Calculations and Ligand Binding

inferredcites →https://doi.org/10.1016/s0162-0134(00)00095-7openalex-snapshot

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inferredcites →https://doi.org/10.1016/s0169-409x(02)00009-1openalex-snapshot

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inferredcites →https://doi.org/10.1016/s0304-4165(02)00488-9openalex-snapshot

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inferredcites →https://doi.org/10.1016/s0928-0987(00)00162-7openalex-snapshot

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inferredcites →https://doi.org/10.1021/ar010014popenalex-snapshot

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inferredcites →https://doi.org/10.1021/bi049651oopenalex-snapshot

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inferredcites →https://doi.org/10.1021/bi100911qopenalex-snapshot

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inferredcites →https://doi.org/10.1021/bi101820dopenalex-snapshot

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inferredcites →https://doi.org/10.1021/bi2006493openalex-snapshot

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inferredcites →https://doi.org/10.1021/bi951817lopenalex-snapshot

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inferredcites →https://doi.org/10.1021/bi991966uopenalex-snapshot

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inferredcites →https://doi.org/10.1021/ci00022a014openalex-snapshot

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inferredcites →https://doi.org/10.1021/ci049722qopenalex-snapshot

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inferredcites →https://doi.org/10.1021/ci0500536openalex-snapshot

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inferredcites →https://doi.org/10.1021/ci0600915openalex-snapshot

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inferredcites →https://doi.org/10.1021/ci1001982openalex-snapshot

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inferredcites →https://doi.org/10.1021/ci100263popenalex-snapshot

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inferredcites →https://doi.org/10.1021/ci100492ropenalex-snapshot

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inferredcites →https://doi.org/10.1021/ci2000488openalex-snapshot

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inferredcites →https://doi.org/10.1021/ci200311wopenalex-snapshot

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inferredcites →https://doi.org/10.1021/ci6002619openalex-snapshot

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inferredcites →https://doi.org/10.1021/ci600267kopenalex-snapshot

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inferredcites →https://doi.org/10.1021/ci600376qopenalex-snapshot

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inferredcites →https://doi.org/10.1021/ci700010topenalex-snapshot

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inferredcites →https://doi.org/10.1021/ci700024qopenalex-snapshot

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inferredcites →https://doi.org/10.1021/ci700107yopenalex-snapshot

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inferredcites →https://doi.org/10.1021/ci7003576openalex-snapshot

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inferredcites →https://doi.org/10.1021/ci800001mopenalex-snapshot

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inferredcites →https://doi.org/10.1021/ci8000953openalex-snapshot

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inferredcites →https://doi.org/10.1021/ci800249sopenalex-snapshot

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inferredcites →https://doi.org/10.1021/ci800257xopenalex-snapshot

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inferredcites →https://doi.org/10.1021/ci800371fopenalex-snapshot

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inferredcites →https://doi.org/10.1021/ci8004226openalex-snapshot

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inferredcites →https://doi.org/10.1021/ci800468qopenalex-snapshot

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inferredcites →https://doi.org/10.1021/ci900247topenalex-snapshot

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inferredcites →https://doi.org/10.1021/ci900293eopenalex-snapshot

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inferredcites →https://doi.org/10.1021/ci900299aopenalex-snapshot

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inferredcites →https://doi.org/10.1021/cr900121sopenalex-snapshot

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inferredcites →https://doi.org/10.1021/ct200462qopenalex-snapshot

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inferredcites →https://doi.org/10.1021/ct800033xopenalex-snapshot

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inferredcites →https://doi.org/10.1021/ja00007a057openalex-snapshot

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inferredcites →https://doi.org/10.1021/ja00175a040openalex-snapshot

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inferredcites →https://doi.org/10.1021/ja00226a005openalex-snapshot

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inferredcites →https://doi.org/10.1021/ja00299a024openalex-snapshot

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inferredcites →https://doi.org/10.1021/ja005619fopenalex-snapshot

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inferredcites →https://doi.org/10.1021/ja026279wopenalex-snapshot

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inferredcites →https://doi.org/10.1021/ja039847wopenalex-snapshot

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inferredcites →https://doi.org/10.1021/ja0424732openalex-snapshot

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inferredcites →https://doi.org/10.1021/ja0520924openalex-snapshot

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inferredcites →https://doi.org/10.1021/ja053809qopenalex-snapshot

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inferredcites →https://doi.org/10.1021/ja066007jopenalex-snapshot

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inferredcites →https://doi.org/10.1021/jm00014a020openalex-snapshot

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inferredcites →https://doi.org/10.1021/jm0110791openalex-snapshot

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inferredcites →https://doi.org/10.1021/jm050338+openalex-snapshot

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inferredcites →https://doi.org/10.1021/jm050529copenalex-snapshot

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inferredcites →https://doi.org/10.1021/jm0508538openalex-snapshot

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inferredcites →https://doi.org/10.1021/jm2006468openalex-snapshot

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inferredcites →https://doi.org/10.1021/jm7009793openalex-snapshot

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inferredcites →https://doi.org/10.1021/jm8005977openalex-snapshot

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inferredcites →https://doi.org/10.1021/jm800731bopenalex-snapshot

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Leveraging computational methodologies for probiotic research: Unraveling host-microbiota interactions and therapeutic potential

inferred← citeshttps://doi.org/10.1016/j.foodchem.2023.137333openalex-snapshot

Isolation, identification, and synergistic mechanism of a novel antimicrobial peptide and phenolic compound from fermented walnut meal and their application in Rosa roxbughii Tratt spoilage fungus

inferred← citeshttps://doi.org/10.1016/j.foodres.2012.09.027openalex-snapshot

In silico metabolism studies of dietary flavonoids by CYP1A2 and CYP2C9

inferred← citeshttps://doi.org/10.1016/j.ibneur.2025.02.002openalex-snapshot

Advancing Alzheimer's Therapy: Computational strategies and treatment innovations

inferred← citeshttps://doi.org/10.1016/j.jchromb.2019.03.021openalex-snapshot

Use of UHPLC-QTOF-MS/MS with combination of in silico approach for distributions and metabolites profile of flavonoids after oral administration of Niuhuang Shangqing tablets in rats

inferred← citeshttps://doi.org/10.1016/j.jconrel.2022.11.014openalex-snapshot

Application of machine learning techniques to the analysis and prediction of drug pharmacokinetics

inferred← citeshttps://doi.org/10.1016/j.jes.2017.08.001openalex-snapshot

Oxidation reactivity of 1,2-bis(2,4,6-tribromophenoxy)ethane (BTBPE) by Compound I model of cytochrome P450s

inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2018.04.013openalex-snapshot

A combined computational and experimental study on selective flucloxacillin hydroxylation by cytochrome P450 BM3 variants

inferred← citeshttps://doi.org/10.1016/j.jmb.2013.07.010openalex-snapshot

Advances in Molecular Modeling of Human Cytochrome P450 Polymorphism

inferred← citeshttps://doi.org/10.1016/j.jmgm.2013.09.002openalex-snapshot

Bioisosteric approach in designing new monastrol derivatives: An investigation on their ADMET prediction using in silico derived parameters

inferred← citeshttps://doi.org/10.1016/j.jtcms.2014.09.006openalex-snapshot

Systems pharmacology for traditional Chinese medicine with application to cardio-cerebrovascular diseases

inferred← citeshttps://doi.org/10.1016/j.neulet.2018.04.027openalex-snapshot

Bitter and sweet tasting molecules: It's complicated

inferred← citeshttps://doi.org/10.1016/j.sbi.2017.08.003openalex-snapshot

Understanding enzyme function evolution from a computational perspective

inferred← citeshttps://doi.org/10.1016/j.tibtech.2014.01.005openalex-snapshot

Computational tools for modeling xenometabolism of the human gut microbiota

inferred← citeshttps://doi.org/10.1016/j.tifs.2021.08.033openalex-snapshot

Phenolic-protein interactions in foods and post ingestion: Switches empowering health outcomes

inferred← citeshttps://doi.org/10.1016/j.tox.2014.10.006openalex-snapshot

Biotransformation in vitro: An essential consideration in the quantitative in vitro-to-in vivo extrapolation (QIVIVE) of toxicity data

inferred← citeshttps://doi.org/10.1016/j.toxlet.2018.10.011openalex-snapshot

In silico prediction of Heterocyclic Aromatic Amines metabolism susceptible to form DNA adducts in humans

inferred← citeshttps://doi.org/10.1016/j.trac.2014.02.015openalex-snapshot

Simulation of drug metabolism

inferred← citeshttps://doi.org/10.1016/j.vascn.2013.12.003openalex-snapshot

Progress in computational toxicology

inferred← citeshttps://doi.org/10.1016/j.yrtph.2013.11.008openalex-snapshot

PBTK modelling platforms and parameter estimation tools to enable animal-free risk assessment

inferred← citeshttps://doi.org/10.1017/s0033583515000190openalex-snapshot

In silico ADME/T modelling for rational drug design

inferred← citeshttps://doi.org/10.1021/acs.analchem.6c00025openalex-snapshot

A SERS-Based Analytical Strategy for Real-Time Quantitative Kinetic Analysis and Inhibitor Screening for Cytochrome P450-Mediated PAH Metabolism

inferred← citeshttps://doi.org/10.1021/acs.chemrestox.0c00224openalex-snapshot

GLORYx: Prediction of the Metabolites Resulting from Phase 1 and Phase 2 Biotransformations of Xenobiotics

inferred← citeshttps://doi.org/10.1021/acs.chemrestox.3c00083openalex-snapshot

Computational Prediction of Metabolic α-Carbon Hydroxylation Potential of N -Nitrosamines: Overcoming Data Limitations for Carcinogenicity Assessment

inferred← citeshttps://doi.org/10.1021/acs.chemrestox.3c00398openalex-snapshot

MetSim: Integrated Programmatic Access and Pathway Management for Xenobiotic Metabolism Simulators

inferred← citeshttps://doi.org/10.1021/acs.chemrestox.5b00260openalex-snapshot

Large-Scale Predictive Drug Safety: From Structural Alerts to Biological Mechanisms

inferred← citeshttps://doi.org/10.1021/acs.chemrestox.5b00364openalex-snapshot

Toxicity Originating from Thiophene Containing Drugs: Exploring the Mechanism using Quantum Chemical Methods

inferred← citeshttps://doi.org/10.1021/acs.chemrestox.8b00054openalex-snapshot

Advancing Predictive Hepatotoxicity at the Intersection of Experimental, in Silico, and Artificial Intelligence Technologies

inferred← citeshttps://doi.org/10.1021/acs.chemrev.8b00728openalex-snapshot

Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery

inferred← citeshttps://doi.org/10.1021/acs.est.5b03890openalex-snapshot

In Vitro and in Silico Analyses for Predicting Hepatic Cytochrome P450-Dependent Metabolic Potencies of Polychlorinated Biphenyls in the Baikal Seal

inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00948openalex-snapshot

Consensus Prediction of Human Gut Microbiota-Mediated Metabolism Susceptibility for Small Molecules by Machine Learning, Structural Alerts, and Dietary Compounds-Based Average Similarity Methods

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.6b00233openalex-snapshot

Predicting Regioselectivity and Lability of Cytochrome P450 Metabolism Using Quantum Mechanical Simulations

inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00662openalex-snapshot

MetaTox: Web Application for Predicting Structure and Toxicity of Xenobiotics’ Metabolites

inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00012openalex-snapshot

Computational Investigation of Ligand Binding to the Peripheral Site in CYP3A4: Conformational Dynamics and Inhibitor Discovery

inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00165openalex-snapshot

Alignment-Based Prediction of Sites of Metabolism

inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00222openalex-snapshot

Comprehensive and Automated Linear Interaction Energy Based Binding-Affinity Prediction for Multifarious Cytochrome P450 Aromatase Inhibitors

inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00250openalex-snapshot

FAME 2: Simple and Effective Machine Learning Model of Cytochrome P450 Regioselectivity

inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00656openalex-snapshot

Multiclassification Prediction of Enzymatic Reactions for Oxidoreductases and Hydrolases Using Reaction Fingerprints and Machine Learning Methods

inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00750openalex-snapshot

Both Reactivity and Accessibility Are Important in Cytochrome P450 Metabolism: A Combined DFT and MD Study of Fenamic Acids in BM3 Mutants

inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00851openalex-snapshot

Computational Prediction of Site of Metabolism for UGT-Catalyzed Reactions

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.jcim.9b00686openalex-snapshot

CANDOCK: Chemical Atomic Network-Based Hierarchical Flexible Docking Algorithm Using Generalized Statistical Potentials

inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00890openalex-snapshot

Combined Linear Interaction Energy and Alchemical Solvation Free-Energy Approach for Protein-Binding Affinity Computation

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.1c02090openalex-snapshot

Conformational Effects on the Passive Membrane Permeability of Synthetic Macrocycles

inferred← citeshttps://doi.org/10.1021/acs.jpcb.4c03097openalex-snapshot

Effect of Lipid Bilayer Anchoring on the Conformational Properties of the Cytochrome P450 2D6 Binding Site

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.8b00603openalex-snapshot

Prediction of UGT-mediated Metabolism Using the Manually Curated MetaQSAR Database

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.5b00294openalex-snapshot

Semisupervised Gaussian Process for Automated Enzyme Search

inferred← citeshttps://doi.org/10.1021/bk-2016-1222.ch014openalex-snapshot

Steps Toward a Virtual Rat: Predictive Absorption, Distribution, Metabolism, and Toxicity Models

inferred← citeshttps://doi.org/10.1021/ci3003073openalex-snapshot

Development of a Computational Tool to Rival Experts in the Prediction of Sites of Metabolism of Xenobiotics by P450s

inferred← citeshttps://doi.org/10.1021/ci300487zopenalex-snapshot

How Do Metabolites Differ from Their Parent Molecules and How Are They Excreted?

inferred← citeshttps://doi.org/10.1021/ci400050vopenalex-snapshot

Pragmatic Approaches to Using Computational Methods To Predict Xenobiotic Metabolism

inferred← citeshttps://doi.org/10.1021/ci400058sopenalex-snapshot

Prediction of Cytochrome P450 Xenobiotic Metabolism: Tethered Docking and Reactivity Derived from Ligand Molecular Orbital Analysis

inferred← citeshttps://doi.org/10.1021/ci400368vopenalex-snapshot

In Silico Enzymatic Synthesis of a 400 000 Compound Biochemical Database for Nontargeted Metabolomics

inferred← citeshttps://doi.org/10.1021/ci400472jopenalex-snapshot

Metabolism Site Prediction Based on Xenobiotic Structural Formulas and PASS Prediction Algorithm

inferred← citeshttps://doi.org/10.1021/ci400503sopenalex-snapshot

FAst MEtabolizer (FAME): A Rapid and Accurate Predictor of Sites of Metabolism in Multiple Species by Endogenous Enzymes

inferred← citeshttps://doi.org/10.1021/ci400518gopenalex-snapshot

XenoSite: Accurately Predicting CYP-Mediated Sites of Metabolism with Neural Networks

inferred← citeshttps://doi.org/10.1021/ci4006782openalex-snapshot

Elucidating Substrate Promiscuity in the Human Cytochrome 3A4

inferred← citeshttps://doi.org/10.1021/ci5005652openalex-snapshot

Improved Prediction of CYP-Mediated Metabolism with Chemical Fingerprints

inferred← citeshttps://doi.org/10.1021/ja402016popenalex-snapshot

Quantum Mechanics/Molecular Mechanics Modeling of Regioselectivity of Drug Metabolism in Cytochrome P450 2C9

inferred← citeshttps://doi.org/10.1021/jm4004285openalex-snapshot

QSAR Modeling: Where Have You Been? Where Are You Going To?

inferred← citeshttps://doi.org/10.1021/mp3005116openalex-snapshot

The Contribution of Atom Accessibility to Site of Metabolism Models for Cytochromes P450

inferred← citeshttps://doi.org/10.1038/nrd4581openalex-snapshot

Predicting drug metabolism: experiment and/or computation?

inferred← citeshttps://doi.org/10.1038/s41573-019-0048-xopenalex-snapshot

Managing the challenge of drug-induced liver injury: a roadmap for the development and deployment of preclinical predictive models

inferred← citeshttps://doi.org/10.1038/s41596-021-00597-zopenalex-snapshot

A practical guide to large-scale docking

inferred← citeshttps://doi.org/10.1038/s41598-025-06453-4openalex-snapshot

ADME of Bromo-DragonFLY as an example of a new psychoactive substance (NPS) – application of in Silico methods for prediction: absorption, distribution, metabolism and excretion

inferred← citeshttps://doi.org/10.1038/s42256-020-00236-4openalex-snapshot

Drug discovery with explainable artificial intelligence

inferred← citeshttps://doi.org/10.1039/9781782622376-00001openalex-snapshot

How Physicochemical Properties of Drugs Affect Their Metabolism and Clearance

inferred← citeshttps://doi.org/10.1039/9781782622659-00185openalex-snapshot

The Need for a Green Electronic Lab Notebook

inferred← citeshttps://doi.org/10.1039/9781837676989-00148openalex-snapshot

Marine-based Drug Candidates: Cutting-edge Innovations and Strategies in Modern Drug Discovery

inferred← citeshttps://doi.org/10.1039/c4md00471jopenalex-snapshot

Application of QM/MM and QM methods to investigate histone deacetylase 8

inferred← citeshttps://doi.org/10.1039/c4np00068dopenalex-snapshot

Chemo- and bioinformatics resources for in silico drug discovery from medicinal plants beyond their traditional use: a critical review

inferred← citeshttps://doi.org/10.1039/c5mb00118hopenalex-snapshot

Predicting the binding modes and sites of metabolism of xenobiotics

inferred← citeshttps://doi.org/10.1039/c5mb00784dopenalex-snapshot

Effects of protein flexibility and active site water molecules on the prediction of sites of metabolism for cytochrome P450 2C19 substrates

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/d3em00161jopenalex-snapshot

Combining predictive and analytical methods to elucidate pharmaceutical biotransformation in activated sludge

inferred← citeshttps://doi.org/10.1039/d5em00084jopenalex-snapshot

Molecular docking for screening chemicals of environmental health concern: insight from a case study on bisphenols

inferred← citeshttps://doi.org/10.1055/a-2698-0616openalex-snapshot

Exploration of Oxetanes and Azetidines in Structure-Based Drug Design

inferred← citeshttps://doi.org/10.1055/s-0034-1396314openalex-snapshot

How to Valorize Biodiversity? Letʼs Go Hashing, Extracting, Filtering, Mining, Fishing

inferred← citeshttps://doi.org/10.1074/jbc.m115.685610openalex-snapshot

In Silico Prediction of Human Sulfotransferase 1E1 Activity Guided by Pharmacophores from Molecular Dynamics Simulations

inferred← citeshttps://doi.org/10.1074/jbc.r113.452805openalex-snapshot

Structural Diversity of Eukaryotic Membrane Cytochrome P450s

inferred← citeshttps://doi.org/10.1080/00268976.2019.1700313openalex-snapshot

Quantitative assessment of reparameterized PM6 (rPM6) for hydrogen abstraction reactions

inferred← citeshttps://doi.org/10.1080/00498254.2023.2295361openalex-snapshot

Through a computer monitor darkly: artificial intelligence in absorption, distribution, metabolism and excretion science

inferred← citeshttps://doi.org/10.1080/03602532.2018.1473875openalex-snapshot

Biotransformation and bioactivation reactions – 2017 literature highlights

inferred← citeshttps://doi.org/10.1080/03602532.2020.1765793openalex-snapshot

Advances in the study of drug metabolism – symposium report of the 12th Meeting of the International Society for the Study of Xenobiotics (ISSX)

inferred← citeshttps://doi.org/10.1080/08927022.2014.898845openalex-snapshot

Predicting sites of cytochrome P450-mediated hydroxylation applied to CYP3A4 and hexabromocyclododecane

inferred← citeshttps://doi.org/10.1080/10408398.2025.2516136openalex-snapshot

Artificial intelligence-assisted identification and screening strategies in sweetener design

inferred← citeshttps://doi.org/10.1080/1062936x.2019.1665099openalex-snapshot

PASS-based prediction of metabolites detection in biological systems

inferred← citeshttps://doi.org/10.1080/17460441.2020.1722637openalex-snapshot

Strategies for targeting the cardiac sarcomere: avenues for novel drug discovery

inferred← citeshttps://doi.org/10.1088/1752-7155/8/4/046001openalex-snapshot

Precursors for cytochrome P450 profiling breath tests from anin silicoscreening approach

inferred← citeshttps://doi.org/10.1089/aivt.2014.0008openalex-snapshot

Quantitative Property–Property Relationship for Screening-Level Prediction of Intrinsic Clearance: A Tool for Exposure Modeling for High-Throughput Toxicity Screening Data

inferred← citeshttps://doi.org/10.1093/bioinformatics/bts705openalex-snapshot

RS-WebPredictor: a server for predicting CYP-mediated sites of metabolism on drug-like molecules

inferred← citeshttps://doi.org/10.1093/bioinformatics/btt325openalex-snapshot

WhichCyp: prediction of cytochromes P450 inhibition

inferred← citeshttps://doi.org/10.1093/bioinformatics/btv100openalex-snapshot

Extending P450 site-of-metabolism models with region-resolution data

inferred← citeshttps://doi.org/10.1093/bioinformatics/btv486openalex-snapshot

Integrated structure- and ligand-basedin silicoapproach to predict inhibition of cytochrome P450 2D6

inferred← citeshttps://doi.org/10.1093/bioinformatics/btw617openalex-snapshot

Site of metabolism prediction for oxidation reactions mediated by oxidoreductases based on chemical bond

inferred← citeshttps://doi.org/10.1098/rstb.2013.0583openalex-snapshot

Comparative metabolism as a key driver of wildlife species sensitivity to human and veterinary pharmaceuticals

inferred← citeshttps://doi.org/10.1109/bibm.2013.6732515openalex-snapshot

Prediction of cytochrome P450 inhibition using ensemble of extreme learning machine

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