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Exploration of Enzyme−Ligand Interactions in CYP2D6 & 3A4 Homology Models and Crystal Structures Using a Novel Computational Approach
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1006/abbi.1997.0525openalex-snapshot
Analysis of Four Residues within Substrate Recognition Site 4 of Human Cytochrome P450 3A4: Role in Steroid Hydroxylase Activity and α-Naphthoflavone Stimulation
inferredcites →https://doi.org/10.1016/0169-7439(87)80084-9openalex-snapshot
Principal component analysis
inferredcites →https://doi.org/10.1016/j.phytochem.2004.05.005openalex-snapshot
Evaluation of the mass spectrometric fragmentation of codeine and morphine after 13C-isotope biosynthetic labeling
inferredcites →https://doi.org/10.1016/s0162-0134(00)00102-1openalex-snapshot
Microsomal cytochrome P450 2C5: comparison to microbial P450s and unique features
inferredcites →https://doi.org/10.1021/bi952742oopenalex-snapshot
A Model for Human Cytochrome P450 2D6 Based on Homology Modeling and NMR Studies of Substrate Binding
inferredcites →https://doi.org/10.1021/jm000934yopenalex-snapshot
GRID/CPCA: A New Computational Tool To Design Selective Ligands
inferredcites →https://doi.org/10.1021/jm00145a002openalex-snapshot
A computational procedure for determining energetically favorable binding sites on biologically important macromolecules
inferredcites →https://doi.org/10.1021/jm050529copenalex-snapshot
MetaSite: Understanding Metabolism in Human Cytochromes from the Perspective of the Chemist
inferredcites →https://doi.org/10.1023/a:1008187802746openalex-snapshot
Theoretical investigation of substrate specificity for cytochromes P450 IA2, P450 IID6 and P450 IIIA4
inferredcites →https://doi.org/10.1038/nature01862openalex-snapshot
Crystal structure of human cytochrome P450 2C9 with bound warfarin
inferredcites →https://doi.org/10.1042/0264-6021:3550373openalex-snapshot
Influence of phenylalanine-481 substitutions on the catalytic activity of cytochrome P450 2D6
inferredcites →https://doi.org/10.1046/j.1365-2125.1997.t01-1-00626.xopenalex-snapshot
Characterization of the human cytochrome P450 enzymes involved in the metabolism of dihydrocodeine
inferredcites →https://doi.org/10.1046/j.1365-2125.2003.02002.xopenalex-snapshot
CYP2D6 and CYP3A4 involvement in the primary oxidative metabolism of hydrocodone by human liver microsomes
inferredcites →https://doi.org/10.1073/pnas.0603236103openalex-snapshot
Structural basis for ligand promiscuity in cytochrome P450 3A4
inferredcites →https://doi.org/10.1074/jbc.m312516200openalex-snapshot
Structure of Human Microsomal Cytochrome P450 2C8
inferredcites →https://doi.org/10.1074/jbc.m405427200openalex-snapshot
The Structure of Human Cytochrome P450 2C9 Complexed with Flurbiprofen at 2.0-Å Resolution
inferredcites →https://doi.org/10.1074/jbc.m511232200openalex-snapshot
Crystal Structure of Human Cytochrome P450 2D6
inferredcites →https://doi.org/10.1080/00498250310001657559openalex-snapshot
Role of individual human cytochrome P450 enzymes in thein vitrometabolism of hydromorphone
inferredcites →https://doi.org/10.1111/j.2042-7158.1998.tb06914.xopenalex-snapshot
Multiple Human Cytochromes Contribute to Biotransformation of Dextromethorphan In-vitro: Role of CYP2C9, CYP2C19, CYP2D6, and CYP3A
inferredcites →https://doi.org/10.1124/dmd.105.008631openalex-snapshot
COMPARISON OF METHODS FOR THE PREDICTION OF THE METABOLIC SITES FOR CYP3A4-MEDIATED METABOLIC REACTIONS
inferredcites →https://doi.org/10.1124/dmd.32.11.1218openalex-snapshot
STRUCTURAL ANALYSIS OF CYP2C9 AND CYP2C5 AND AN EVALUATION OF COMMONLY USED MOLECULAR MODELING TECHNIQUES
inferredcites →https://doi.org/10.1124/dmd.32.4.447openalex-snapshot
QUANTITATIVE CONTRIBUTION OF CYP2D6 AND CYP3A TO OXYCODONE METABOLISM IN HUMAN LIVER AND INTESTINAL MICROSOMES
inferredcites →https://doi.org/10.1126/science.1099736openalex-snapshot
Crystal Structures of Human Cytochrome P450 3A4 Bound to Metyrapone and Progesterone
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9780470921920.edm119openalex-snapshot
Current and Future Tools for Predicting Clinical Drug–Drug Interactions
inferred← citeshttps://doi.org/10.1002/9783527621460.ch10openalex-snapshot
Site of Metabolism Predictions: Facts and Experiences
inferred← citeshttps://doi.org/10.1002/biot.201000450openalex-snapshot
Mutation probability of cytochrome P450 based on a genetic algorithm and support vector machine
inferred← citeshttps://doi.org/10.1002/chin.200734216openalex-snapshot
Exploration of Enzyme—Ligand Interactions in CYP2D6 & 3A4 Homology Models and Crystal Structures Using a Novel Computational Approach.
inferred← citeshttps://doi.org/10.1002/cmdc.200800355openalex-snapshot
SHOP: A Method For Structure‐Based Fragment and Scaffold Hopping
inferred← citeshttps://doi.org/10.1002/minf.200900040openalex-snapshot
Forecasting CYP2D6 and CYP3A4 Risk with a Global/Local Fusion Model of CYP450 Inhibition
inferred← citeshttps://doi.org/10.1002/wcms.1366openalex-snapshot
Out‐compute drug side effects: Focus on cytochrome P450 2D6 modeling
inferred← citeshttps://doi.org/10.1007/978-3-319-16009-2_3openalex-snapshot
Current Approaches for Investigating and Predicting Cytochrome P450 3A4-Ligand Interactions
inferred← citeshttps://doi.org/10.1007/s00044-013-0680-7openalex-snapshot
Computational analysis of CYP3A4-mediated metabolism to investigate drug interactions between anti-TB and anti-HIV drugs in HIV/TB co-infection
inferred← citeshttps://doi.org/10.1007/s00249-012-0865-xopenalex-snapshot
Rationalization of stereospecific binding of propranolol to cytochrome P450 2D6 by free energy calculations
inferred← citeshttps://doi.org/10.1007/s00894-010-0890-6openalex-snapshot
A computational study of CYP3A4 mediated drug interaction profiles for anti-HIV drugs
inferred← citeshttps://doi.org/10.1016/j.ejmech.2013.10.023openalex-snapshot
Importance of hydrophobic parameters in identifying appropriate pose of CYP substrates in cytochromes
inferred← citeshttps://doi.org/10.1017/cbo9780511730412.013openalex-snapshot
Predicting ADME properties in drug discovery
inferred← citeshttps://doi.org/10.1021/ci2000506openalex-snapshot
Quantitatively Interpreted Enhanced Inhibition of Cytochrome P450s by Heteroaromatic Rings Containing Nitrogen
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/ci800391vopenalex-snapshot
SHOP: Receptor-Based Scaffold HOPping by GRID-Based Similarity Searches
inferred← citeshttps://doi.org/10.1021/jm070745gopenalex-snapshot
CYP2C9 Structure−Metabolism Relationships: Substrates, Inhibitors, and Metabolites
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/10.1080/07391102.2016.1220870openalex-snapshot
Computational strategies to explore antimalarial thiazine alkaloid lead compounds based on an Australian marine sponge Plakortis Lita
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/10.1124/dmd.109.028670openalex-snapshot
Exploration of Catalytic Properties of CYP2D6 and CYP3A4 Through Metabolic Studies of Levorphanol and Levallorphan
inferred← citeshttps://doi.org/10.1211/jpp.60.8.0012openalex-snapshot
High-throughput screening technologies for drug glucuronidation profiling
inferred← citeshttps://doi.org/10.1517/17425250802568009openalex-snapshot
Computational approaches to predict drug metabolism
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/10.2174/138920011795495259openalex-snapshot
Advances in Human Cytochrome P450 and Personalized Medicine
inferred← citeshttps://doi.org/10.25439/rmt.27581778openalex-snapshot
Evaluation of pharmacological properties of Danshen compounds by computational and biochemical approaches
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