On the public citation graph

EaMEAD: Activation Energy Prediction of Cytochrome P450 Mediated Metabolism with Effective Atomic Descriptors

https://doi.org/10.1021/ci900011g
0 signed · 70 inferred · view as graph

Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.

Is this your work? Sign in with ORCID and put your name on the claims that are yours.
Claim with ORCID
Reference health. See whether every reference in this work resolves to a known work and none has been retracted — and get a dated CiteStamped badge you can embed.
See reference health

What this work says

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

inferredcites →https://doi.org/10.1002/ange.200702867openalex-snapshot
Which Oxidant Is Really Responsible for Sulfur Oxidation by Cytochrome P450?
inferredcites →https://doi.org/10.1002/anie.200602711openalex-snapshot
High‐Accuracy Computation of Reaction Barriers in Enzymes
inferredcites →https://doi.org/10.1002/ejic.200700117openalex-snapshot
A Density Functional Study of the Factors That Influence the Regioselectivity of Toluene Hydroxylation by Cytochrome P450 Enzymes
inferredcites →https://doi.org/10.1006/abbi.1997.0302openalex-snapshot
Progesterone and Testosterone Hydroxylation by Cytochromes P450 2C19, 2C9, and 3A4 in Human Liver Microsomes
inferredcites →https://doi.org/10.1006/abbi.2000.2147openalex-snapshot
An Assessment of the Reaction Energetics for Cytochrome P450-Mediated Reactions
inferredcites →https://doi.org/10.1016/0040-4020(80)80168-2openalex-snapshot
Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges
inferredcites →https://doi.org/10.1016/s0022-3565(25)12236-2openalex-snapshot
Human cytochrome P450 isoform specificity in the regioselective metabolism of toluene and o-, m- and p-xylene.
inferredcites →https://doi.org/10.1021/bi00308a031openalex-snapshot
Microsomal hydroxylation of specifically deuterated monosubstituted benzenes. Evidence for direct aromatic hydroxylation
inferredcites →https://doi.org/10.1021/ci00022a014openalex-snapshot
META. 1. A Program for the Evaluation of Metabolic Transformation of Chemicals
inferredcites →https://doi.org/10.1021/ci00022a015openalex-snapshot
META. 2. A Dictionary Model of Mammalian Xenobiotic Metabolism
inferredcites →https://doi.org/10.1021/ci049834hopenalex-snapshot
A New Statistical Approach to Predicting Aromatic Hydroxylation Sites. Comparison with Model-Based Approaches
inferredcites →https://doi.org/10.1021/ci0500536openalex-snapshot
Prediction of Cytochrome P450 3A4, 2D6, and 2C9 Inhibitors and Substrates by Using Support Vector Machines
inferredcites →https://doi.org/10.1021/ci600376qopenalex-snapshot
Reaction Site Mapping of Xenobiotic Biotransformations
inferredcites →https://doi.org/10.1021/ci700010topenalex-snapshot
Ligand-Based Models for the Isoform Specificity of Cytochrome P450 3A4, 2D6, and 2C9 Substrates
inferredcites →https://doi.org/10.1021/ci7003576openalex-snapshot
New Combined Model for the Prediction of Regioselectivity in Cytochrome P450/3A4 Mediated Metabolism
inferredcites →https://doi.org/10.1021/ci800001mopenalex-snapshot
Regioselectivity Prediction of CYP1A2-Mediated Phase I Metabolism
inferredcites →https://doi.org/10.1021/ci800371fopenalex-snapshot
Virtual Screening and Prediction of Site of Metabolism for Cytochrome P450 1A2 Ligands
inferredcites →https://doi.org/10.1021/j100374a066openalex-snapshot
Determination of net atomic charges using a modified partial equalization of orbital electronegativity method. 1. Application to neutral molecules as models for polypeptides
inferredcites →https://doi.org/10.1021/j100374a067openalex-snapshot
Determination of net atomic charges using a modified partial equalization of orbital electronegativity method. 2. Application to ionic and aromatic molecules as models for polypeptides
inferredcites →https://doi.org/10.1021/ja00058a056openalex-snapshot
An empirical method to calculate average molecular polarizabilities from the dependence of effective atomic polarizabilities on net atomic charge
inferredcites →https://doi.org/10.1021/ja00175a040openalex-snapshot
Theoretical studies on cytochrome P-450 mediated hydroxylation: a predictive model for hydrogen atom abstractions
inferredcites →https://doi.org/10.1021/ja00279a059openalex-snapshot
Stereochemical dynamics of aliphatic hydroxylation by cytochrome P-450
inferredcites →https://doi.org/10.1021/ja00299a024openalex-snapshot
Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model
inferredcites →https://doi.org/10.1021/jm020400sopenalex-snapshot
A Model for Predicting Likely Sites of CYP3A4-mediated Metabolism on Drug-like Molecules
inferredcites →https://doi.org/10.1021/jm020538aopenalex-snapshot
Construction and Assessment of Models of CYP2E1: Predictions of Metabolism from Docking, Molecular Dynamics, and Density Functional Theoretical Calculations
inferredcites →https://doi.org/10.1021/jm021104iopenalex-snapshot
Predicting Drug Metabolism: A Site of Metabolism Prediction Tool Applied to the Cytochrome P450 2C9
inferredcites →https://doi.org/10.1021/jm040180dopenalex-snapshot
Cytochrome P450 in Silico: An Integrative Modeling Approach
inferredcites →https://doi.org/10.1021/jm049934eopenalex-snapshot
Validation of Model of Cytochrome P450 2D6: An in Silico Tool for Predicting Metabolism and Inhibition
inferredcites →https://doi.org/10.1021/jm050338+openalex-snapshot
Metabolic Regio- and Stereoselectivity of Cytochrome P450 2D6 towards 3,4-Methylenedioxy-N-alkylamphetamines: in Silico Predictions and Experimental Validation
inferredcites →https://doi.org/10.1021/jm050529copenalex-snapshot
MetaSite: Understanding Metabolism in Human Cytochromes from the Perspective of the Chemist
inferredcites →https://doi.org/10.1021/jm0508538openalex-snapshot
Catalytic Site Prediction and Virtual Screening of Cytochrome P450 2D6 Substrates by Consideration of Water and Rescoring in Automated Docking
inferredcites →https://doi.org/10.1021/jm060551lopenalex-snapshot
Prediction of Activation Energies for Hydrogen Abstraction by Cytochrome P450
inferredcites →https://doi.org/10.1021/jm0705096openalex-snapshot
CYP2C9 Structure−Metabolism Relationships: Optimizing the Metabolic Stability of COX-2 Inhibitors
inferredcites →https://doi.org/10.1021/jm070745gopenalex-snapshot
CYP2C9 Structure−Metabolism Relationships: Substrates, Inhibitors, and Metabolites
inferredcites →https://doi.org/10.1021/jm7009793openalex-snapshot
Prediction of Metabolism by Cytochrome P450 2C9: Alignment and Docking Studies of a Validated Database of Substrates
inferredcites →https://doi.org/10.1021/tx00029a020openalex-snapshot
Pentahaloethane-based chlorofluorocarbon substitutes and halothane: correlation of in vivo hepatic protein trifluoroacetylation and urinary trifluoroacetic acid excretion with calculated enthalpies of activation
inferredcites →https://doi.org/10.1070/rc2000v069n02abeh000560openalex-snapshot
Free radical addition: factors determining the activation energy
inferredcites →https://doi.org/10.1073/pnas.92.24.11076openalex-snapshot
Designing safer chemicals: predicting the rates of metabolism of halogenated alkanes.
inferredcites →https://doi.org/10.1074/jbc.c400293200openalex-snapshot
The Structure of Human Microsomal Cytochrome P450 3A4 Determined by X-ray Crystallography to 2.05-Å Resolution
inferredcites →https://doi.org/10.1081/dmr-120001392openalex-snapshot
Summary of information on human CYP enzymes: human P450 metabolism data
inferredcites →https://doi.org/10.1124/dmd.30.1.7openalex-snapshot
Computational Models for Cytochrome P450: A Predictive Electronic Model for Aromatic Oxidation and Hydrogen Atom Abstraction
inferredcites →https://doi.org/10.1124/dmd.32.3.328openalex-snapshot
AN ANALYSIS OF THE REGIOSELECTIVITY OF AROMATIC HYDROXYLATION AND N-OXYGENATION BY CYTOCHROME P450 ENZYMES
inferredcites →https://doi.org/10.1126/science.1099736openalex-snapshot
Crystal Structures of Human Cytochrome P450 3A4 Bound to Metyrapone and Progesterone
inferredcites →https://doi.org/10.1163/2211730x96x00063openalex-snapshot
SERGEI DIAGHILEV'S "SOVIET" BALLET: LE PAS D'ACIER AND ITS RELATIONSHIP TO RUSSIAN CONSTRUCTIVISM*

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.1002/9783527673261.ch11openalex-snapshot
Reactivity‐Based Approaches and Machine Learning Methods for Predicting the Sites of Cytochrome P450‐Mediated Metabolism
inferred← citeshttps://doi.org/10.1002/cbic.201900751openalex-snapshot
A Modified Arrhenius Approach to Thermodynamically Study Regioselectivity in Cytochrome P450‐Catalyzed Substrate Conversion
inferred← citeshttps://doi.org/10.1002/jcc.21649openalex-snapshot
Rapid estimation of activation enthalpies for cytochrome‐P450‐mediated hydroxylations
inferred← citeshttps://doi.org/10.1002/minf.200900086openalex-snapshot
Quantitative Prediction of Regioselectivity Toward Cytochrome P450/3A4 Using Machine Learning Approaches
inferred← citeshttps://doi.org/10.1007/978-3-319-27282-5_59openalex-snapshot
Predicting ADME Properties of Chemicals
inferred← citeshttps://doi.org/10.1007/978-94-007-6169-8_59-1openalex-snapshot
Predicting ADME Properties of Chemicals
inferred← citeshttps://doi.org/10.1016/b978-0-12-820472-6.00067-0openalex-snapshot
Prediction of Drug Metabolism: Use of Structural Biology and In Silico Tools
inferred← citeshttps://doi.org/10.1016/j.dmpk.2020.05.007openalex-snapshot
PreMetabo: An in silico phase I and II drug metabolism prediction platform
inferred← citeshttps://doi.org/10.1016/j.ejmech.2011.05.067openalex-snapshot
Potentially increasing the metabolic stability of drug candidates via computational site of metabolism prediction by CYP2C9: The utility of incorporating protein flexibility via an ensemble of structures
inferred← citeshttps://doi.org/10.1016/j.isci.2021.103052openalex-snapshot
Comprehensive strategies of machine-learning-based quantitative structure-activity relationship models
inferred← citeshttps://doi.org/10.1016/j.jhazmat.2026.142453openalex-snapshot
Metabolic profiling reveals structure-based common metabolites for liquid crystal monomers
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.5b00017openalex-snapshot
Site of Reactivity Models Predict Molecular Reactivity of Diverse Chemicals with Glutathione
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.6b00385openalex-snapshot
Deep Learning to Predict the Formation of Quinone Species in Drug Metabolism
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00360openalex-snapshot
Metabolic Forest: Predicting the Diverse Structures of Drug Metabolites
inferred← citeshttps://doi.org/10.1021/acscentsci.5b00131openalex-snapshot
Modeling Epoxidation of Drug-like Molecules with a Deep Machine Learning Network
inferred← citeshttps://doi.org/10.1021/acscentsci.6b00162openalex-snapshot
Modeling Reactivity to Biological Macromolecules with a Deep Multitask Network
inferred← citeshttps://doi.org/10.1021/ci2000488openalex-snapshot
RS-Predictor: A New Tool for Predicting Sites of Cytochrome P450-Mediated Metabolism Applied to CYP 3A4
inferred← citeshttps://doi.org/10.1021/ci300009zopenalex-snapshot
RS-Predictor Models Augmented with SMARTCyp Reactivities: Robust Metabolic Regioselectivity Predictions for Nine CYP Isozymes
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/ci400503sopenalex-snapshot
FAst MEtabolizer (FAME): A Rapid and Accurate Predictor of Sites of Metabolism in Multiple Species by Endogenous Enzymes
inferred← citeshttps://doi.org/10.1155/2012/286079openalex-snapshot
Quantitative Property-Property Relationship for Screening-Level Prediction of Intrinsic Clearance of Volatile Organic Chemicals in Rats and Its Integration within PBPK Models to Predict Inhalation Pharmacokinetics in Humans
inferred← citeshttps://doi.org/10.1155/2012/758182openalex-snapshot
State of the Science: Biologically Based Modeling in Risk Assessment
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/10.3390/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/10.71781/721openalex-snapshot
Développement de modèles prédictifs de la toxicocinétique de substances organiques
Editorial review for independent work. ICSAC — the Institute for Complexity Science and Advanced Computing — runs a structured editorial panel for researchers publishing outside journals, and publishes on CiteStamp rails. Submission is free and goes through ORCID: icsacinstitute.org/submit.