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Catalytic Site Prediction and Virtual Screening of Cytochrome P450 2D6 Substrates by Consideration of Water and Rescoring in Automated Docking
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function
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Improved protein–ligand docking using GOLD
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A Fast Flexible Docking Method using an Incremental Construction Algorithm
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State-of-the-art Tools for Computational Site of Metabolism Predictions: Comparative Analysis, Mechanistical Insights, and Future Applications
inferred← citeshttps://doi.org/10.1080/03602530903118729openalex-snapshot
New insights into the structural characteristics and functional relevance of the human cytochrome P450 2D6 enzyme
inferred← citeshttps://doi.org/10.1093/bioinformatics/btp140openalex-snapshot
Site of metabolism prediction for six biotransformations mediated by cytochromes P450
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/10.1111/cbdd.12803openalex-snapshot
Identification of CYP 1B1‐specific candidate inhibitors using combination ofin silicoscreening, integrated knowledge‐based filtering, and molecular dynamics simulations
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2009.00899.xopenalex-snapshot
Structure‐based Drug Metabolism Predictions for Drug Design
inferred← citeshttps://doi.org/10.11131/2016/101202openalex-snapshot
Applying Computational Scoring Functions to Assess Biomolecular Interactions in Food Science: Applications to the Estrogen Receptors
inferred← citeshttps://doi.org/10.1124/dmd.106.011601openalex-snapshot
A Real-Time Fluorescence Assay for Measuring N-Dealkylation
inferred← citeshttps://doi.org/10.1134/s1070363215060092openalex-snapshot
Synthesis of 2-(dibenzosuberen-5-yl)-1,3-dicarbonyl compounds
inferred← citeshttps://doi.org/10.1134/s1990750810010105openalex-snapshot
Computer-based substrate specificity prediction for cytochrome P450
inferred← citeshttps://doi.org/10.1142/9789812778789_0021openalex-snapshot
Structure-based Computational Approaches to Drug Metabolism
inferred← citeshttps://doi.org/10.1155/2018/3924608openalex-snapshot
Structure-Based Drug Design for Cytochrome P450 Family 1 Inhibitors
inferred← citeshttps://doi.org/10.11606/d.75.2011.tde-17042012-103806openalex-snapshot
Sobre os estudos metabólicos de fármacos empregando-se atividade enzimática de CYP450 visando-se estabelecer correlações entre estrutura e atividade
inferred← citeshttps://doi.org/10.11606/d.75.2012.tde-17042012-103806openalex-snapshot
Sobre os estudos metabólicos de fármacos empregando-se atividade enzimática de CYP450 visando-se estabelecer correlações entre estrutura e atividade
inferred← citeshttps://doi.org/10.12691/ajmo-3-3-2openalex-snapshot
How Important is to Account for Water When Modeling Biomolecular Complexes
inferred← citeshttps://doi.org/10.1371/journal.pone.0032036openalex-snapshot
Rapid and Accurate Prediction and Scoring of Water Molecules in Protein Binding Sites
inferred← citeshttps://doi.org/10.1371/journal.pone.0202534openalex-snapshot
Microsecond MD simulations of human CYP2D6 wild-type and five allelic variants reveal mechanistic insights on the function
inferred← citeshttps://doi.org/10.1517/17425250802568009openalex-snapshot
Computational approaches to predict drug metabolism
inferred← citeshttps://doi.org/10.1517/17425255.2010.499123openalex-snapshot
The challenges of in silico contributions to drug metabolism in lead optimization
inferred← citeshttps://doi.org/10.1517/17425255.2011.553599openalex-snapshot
In silicosite of metabolism prediction of cytochrome P450-mediated biotransformations
inferred← citeshttps://doi.org/10.1517/17425255.2013.800482openalex-snapshot
In vitroapproaches to investigate cytochrome P450 activities: update on current status and their applicability
inferred← citeshttps://doi.org/10.1517/17425255.4.5.513openalex-snapshot
Computational prediction of drug binding and rationalisation of selectivity towards cytochromes P450
inferred← citeshttps://doi.org/10.17863/cam.16274openalex-snapshot
Molecular Similarity and Xenobiotic Metabolism
inferred← citeshttps://doi.org/10.18097/pbmc20105601090openalex-snapshot
Computer-based substrate specifity prediction for cytochrome P450
inferred← citeshttps://doi.org/10.2174/138620711795508412openalex-snapshot
In Silico Prediction of Cytochrome P450-Mediated Drug Metabolism
inferred← citeshttps://doi.org/10.2174/138920012798918408openalex-snapshot
Dynamics and Hydration of the Active Sites of Mammalian Cytochromes P450 Probed by Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.2174/1389200215666140908102530openalex-snapshot
In silico Prediction of Drug Metabolism by P450
inferred← citeshttps://doi.org/10.2174/1877944111202030292openalex-snapshot
Quantum-Mechanical Studies of Reactions Performed by Cytochrome P450 Enzymes
inferred← citeshttps://doi.org/10.2788/94537openalex-snapshot
Review of QSAR Models and Software Tools for predicting Biokinetic Properties
inferred← citeshttps://doi.org/10.3389/fchem.2020.00726openalex-snapshot
Computational Approaches in Preclinical Studies on Drug Discovery and Development
inferred← citeshttps://doi.org/10.3389/fpls.2024.1490036openalex-snapshot
Genome-wide analysis of the Cannabis sativa cytochrome P450 monooxygenase superfamily and uncovering candidate genes for improved herbicide tolerance
inferred← citeshttps://doi.org/10.3390/ijms141224514openalex-snapshot
CYP 2D6 Binding Affinity Predictions Using Multiple Ligand and Protein Conformations
inferred← citeshttps://doi.org/10.3390/ijms22031023openalex-snapshot
Conformational Landscape of Cytochrome P450 Reductase Interactions
inferred← citeshttps://doi.org/10.3390/molecules16053597openalex-snapshot
Molecular Docking of Aromatase Inhibitors
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/molecules24152808openalex-snapshot
Pharmacophoric Site Identification and Inhibitor Design for Autotaxin
inferred← citeshttps://doi.org/10.53846/goediss-288openalex-snapshot
Free energy calculations of protein-ligand complexes with computational molecular dynamics
inferred← citeshttps://doi.org/10.5985/emcr.20250014openalex-snapshot
Potential ability of human cytochrome P450 isozymes to metabolize dioxins involved in the Yusho incident
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