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Role of Electrostatic Potential in the in Silico Prediction of Molecular Bioactivation and Mutagenesis

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

inferredcites →https://doi.org/10.1002/(sici)1097-461x(1998)70:6<1137::aid-qua3>3.0.co;2-0openalex-snapshot

Molecular surface electrostatic potentials of anticonvulsant drugs

inferredcites →https://doi.org/10.1002/1439-7633(20020703)3:7<604::aid-cbic604>3.0.co;2-xopenalex-snapshot

Close-Range Electrostatic Interactions in Proteins

inferredcites →https://doi.org/10.1002/9780470689493openalex-snapshot

Molecular Orbitals and Organic Chemical Reactions

inferredcites →https://doi.org/10.1002/anie.200502530openalex-snapshot

Why Are Proteins Charged? Networks of Charge–Charge Interactions in Proteins Measured by Charge Ladders and Capillary Electrophoresis

inferredcites →https://doi.org/10.1002/jcc.540141112openalex-snapshot

General atomic and molecular electronic structure system

inferredcites →https://doi.org/10.1002/jps.2600520911openalex-snapshot

Kinetics of the Metabolism of Acetaminophen by Humans

inferredcites →https://doi.org/10.1002/qua.10717openalex-snapshot

Local ionization energy and local polarizability

inferredcites →https://doi.org/10.1002/qua.560130402openalex-snapshot

Ab initio LCAO ‐ MO ‐ SCF calculation of the electrostatic molecular potential of chlorpromazine and promazine

inferredcites →https://doi.org/10.1002/qua.560300206openalex-snapshot

Molecular electrostatic potential studies on antiepileptic drug: Troxidone

inferredcites →https://doi.org/10.1002/recl.19290480808openalex-snapshot

The principles of aromatic substitution, from the standpoint of the electronic theory of valency

inferredcites →https://doi.org/10.1006/jmbi.1993.1412openalex-snapshot

Long-Range Surface Charge-Charge Interactions in Proteins

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Chemical Applications of Atomic and Molecular Electrostatic Potentials

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Introduction: The Role of the Electrostatic Potential in Chemistry

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Ectrostatic Potentials in Crystals

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Electrostatic Potential of Free Molecules Derived from Electron Diffraction Results

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Effective Potentials for Intermediate-Energy Electron Scattering: Testing Theoretical Models

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Mechanisms of Acetaminophen-Induced Liver Necrosis

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Identification of two urine metabolites of vinyl chloride by GC-MS-investigations

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An analytical method, using GC-MS, for the quantitative determination of urinary thiodiglycolic acid

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Determination of thiodiglycolic acid in urine specimens of vinyl chloride exposed workers

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The fundamental nature and role of the electrostatic potential in atoms and molecules

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Atomic and molecular energies as functionals of the electrostatic potential

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Evidence for the involvement of N-ACETYL-p-quinoneimine in acetaminophen metabolism

inferredcites →https://doi.org/10.1016/0006-2952(84)90232-6openalex-snapshot

Cytotoxic effects of N-acetyl-p-benzoquinone imine, a common arylating intermediate of paracetamol and N-hydroxyparacetamol

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Electrostatic effects on modification of charged groups in the active site cleft of subtilisin by protein engineering

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[1] Electrostatic effects in protein folding, stability, and function

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Vinyl chloride mechanistic data and risk assessment: DNA reactivity and cross-species quantitative risk extrapolation

inferredcites →https://doi.org/10.1016/0166-1280(92)87148-sopenalex-snapshot

Structure-activity relationships for some anti-HIV drugs using electric field mapping

inferredcites →https://doi.org/10.1016/0272-0590(84)90230-6openalex-snapshot

Enzyme systems involved in the formation of reactive metabolites in the renal medulla: Cooxidation via prostaglandin H synthase*1

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Hydrogen bonds and molecular recognition

inferredcites →https://doi.org/10.1016/0924-977x(91)90714-6openalex-snapshot

Molecular structure and dynamics of tricyclic antidepressant drugs

inferredcites →https://doi.org/10.1016/j.bmc.2011.10.019openalex-snapshot

New insights on the molecular features and electrophysiological properties of dinotefuran, imidacloprid and acetamiprid neonicotinoid insecticides

inferredcites →https://doi.org/10.1016/j.febslet.2004.08.066openalex-snapshot

Distance dependence of interactions between charged centres in proteins with common structural features

inferredcites →https://doi.org/10.1016/j.jasms.2005.11.014openalex-snapshot

Application of a linear ion trap/orbitrap mass spectrometer in metabolite characterization studies: Examination of the human liver microsomal metabolism of the non-tricyclic anti-depressant nefazodone using data-dependent accurate mass measurements

inferredcites →https://doi.org/10.1016/j.jpba.2005.04.048openalex-snapshot

Investigating the human metabolism of acetaminophen using UPLC and exact mass oa-TOF MS

inferredcites →https://doi.org/10.1016/j.mrfmmm.2004.09.004openalex-snapshot

DNA damage and mutations produced by chloroacetaldehyde in a CpG-methylated target gene

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Prediction of phospholipidosis-inducing potential of drugs by in vitro biochemical and physicochemical assays followed by multivariate analysis

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Metabolic Activation of Vinyl Chloride by Rat Liver Microsomes: Low-Dose Kinetics and Involvement of Cytochrome P450 2E1

inferredcites →https://doi.org/10.1016/s0006-3223(97)00483-6openalex-snapshot

Human CYP2D6 and metabolism of m-chlorophenylpiperazine

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Direct Measurements of Multiple Adhesive Alignments and Unbinding Trajectories between Cadherin Extracellular Domains

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Relationship between Ion Pair Geometries and Electrostatic Strengths in Proteins

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Charge–Charge Interactions are Key Determinants of the pK Values of Ionizable Groups in Ribonuclease Sa (pI=3.5) and a Basic Variant (pI=10.2)

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ACETAMINOPHEN-INDUCED HEPATIC NECROSIS. I. ROLE OF DRUG METABOLISM

inferredcites →https://doi.org/10.1016/s0026-895x(25)14164-3openalex-snapshot

Mechanisms of N-acetyl-p-benzoquinone imine cytotoxicity.

inferredcites →https://doi.org/10.1016/s0026-895x(25)14551-3openalex-snapshot

Evidence That Acetaminophen and N-Hydroxyacetaminophen Form a Common Arylating Intermediate, N-Acetyl-p-Benzoquinoneimine

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Electronic Molecular Structure, Reactivity and Intermolecular Forces: An Euristic Interpretation by Means of Electrostatic Molecular Potentials

inferredcites →https://doi.org/10.1016/s0090-9556(25)06300-7openalex-snapshot

Metabolism of aniline in rats, pigs and sheep.

inferredcites →https://doi.org/10.1016/s0090-9556(25)08622-2openalex-snapshot

Metabolism and cytotoxicity of acetaminophen in hepatocyte cultures from rat, rabbit, dog, and monkey.

inferredcites →https://doi.org/10.1016/s0140-6736(75)90170-1openalex-snapshot

LIVER DAMAGE AFTER PARACETAMOL OVERDOSE COMPARISON OF LIVER-FUNCTION TESTS, FASTING SERUM BILE ACIDS, AND LIVER HISTOLOGY

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Electrostatic potential profiles may guide cation–pi interaction in antimalarials chloroquine and mefloquine: an ab initio quantum chemical study

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Casarett and Doull's toxicology: The basic science of poisons

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Automation of metabolic stability studies in microsomes, cytosol and plasma using a 215 Gilson liquid handler

inferredcites →https://doi.org/10.1016/s0924-977x(02)00005-6openalex-snapshot

Human CYP3A4 and the metabolism of nefazodone and hydroxynefazodone by human liver microsomes and heterologously expressed enzymes

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Prediction of hERG potassium channel affinity by traditional and hologram qSAR methods

inferredcites →https://doi.org/10.1016/s1056-8719(00)00110-6openalex-snapshot

Present and future in vitro approaches for drug metabolism

inferredcites →https://doi.org/10.1021/bi00213a021openalex-snapshot

Contribution of long-range electrostatic interactions to the stabilization of the catalytic transition state of the serine protease subtilisin BPN'

inferredcites →https://doi.org/10.1021/ja00473a013openalex-snapshot

A theoretical study of proton addition to oxirane, aziridine, and 2-azirene

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Solubility of Paracetamol in Pure Solvents

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Neonicotinoid Insecticides: Oxidative Stress in Planta and Metallo-oxidase Inhibition

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Molecular electrostatic potentials as input for the alignment of HIV-1 integrase inhibitors in 3D QSAR

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Tailoring the pH dependence of enzyme catalysis using protein engineering

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New modes of action of insecticides

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Electrostatic properties of nine fluoroquinoloneantibiotics derived directly from their crystal structure refinements

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Electron density in Mo/ller–Plesset theory

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Determination of electronic energies from experimental electron densities

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Maximal and minimal characteristics of molecular electrostatic potentials

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N-acetyl-p-benzoquinone imine: a cytochrome P-450-mediated oxidation product of acetaminophen.

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Direct molecular level measurements of the electrostatic properties of a protein surface

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Acetaminophen bioactivation by human cytochrome P450 enzymes and animal microsomes

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Urinary Thiodiglycolic Acid Levels for Vinyl Chloride Monomer-Exposed Polyvinyl Chloride Workers

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BIOACTIVATION OF THE NONTRICYCLIC ANTIDEPRESSANT NEFAZODONE TO A REACTIVE QUINONE-IMINE SPECIES IN HUMAN LIVER MICROSOMES AND RECOMBINANT CYTOCHROME P450 3A4

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National Toxicology Program's Chemical Solubility Compendium

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The design of anion–π interactions and hydrogen bonds for the recognition of chloride, bromide and nitrate anions

inferred← citeshttps://doi.org/10.1039/d1nj03320dopenalex-snapshot

Design of supramolecular systems capable of recognizing anions uniquely by aliphatic C–H⋯anion hydrogen bonds: theoretical insights

inferred← citeshttps://doi.org/10.1039/d2nj05969jopenalex-snapshot

Anion recognition using enhanced halogen bonding through intramolecular hydrogen bonds – a computational insight

inferred← citeshttps://doi.org/10.1039/d3cp01175eopenalex-snapshot

Cation recognition controlled by protonation or chemical reduction: a computational study

inferred← citeshttps://doi.org/10.1039/d5ra07625kopenalex-snapshot

Spectroscopic, computational, and biological activity studies of bivalent metal complexes of ( E )- N ′-(4-(dimethylamino)benzylidene) isonicotinohydrazide

inferred← citeshttps://doi.org/10.1080/00102202.2025.2455968openalex-snapshot

Effect of Water in Coal Matrix on the Physicochemical Adsorption Process During Low-Temperature Oxidation of Coal

inferred← citeshttps://doi.org/10.1093/database/baaf026openalex-snapshot

Mapping assays to the key characteristics of carcinogens to support decision-making

inferred← citeshttps://doi.org/10.1155/2022/4482263openalex-snapshot

Physicochemical Modeling of the Adsorption of Pharmaceuticals on MIL-100-Fe and MIL-101-Fe MOFs

inferred← citeshttps://doi.org/10.1158/1055-9965.epi-19-1346openalex-snapshot

The Key Characteristics of Carcinogens: Relationship to the Hallmarks of Cancer, Relevant Biomarkers, and Assays to Measure Them

inferred← citeshttps://doi.org/10.14233/ajchem.2025.33674openalex-snapshot

Quantum-Spectroscopic, NCI Analysis and Anticancer Studies of E and Z Conformers of Rhodocorane

inferred← citeshttps://doi.org/10.15446/rcciquifa.v48n1.80064openalex-snapshot

Estudio teórico de compuestos derivados de cefalosporinas con potencial actividad inhibitoria frente a proteína de unión a penicilina (PBP) y resistencia a enzimas betalactamasa de espectro extendido (BLEE) producidas por Escherichia coli

inferred← citeshttps://doi.org/10.26434/chemrxiv-2024-v2kgpopenalex-snapshot

Assessing the activity of benzodioxol, phenol and aniline derivatives as radical trapping antioxidants that inhibit ferroptosis

inferred← citeshttps://doi.org/10.3109/03602532.2015.1047026openalex-snapshot

Computational predictions of the site of metabolism of cytochrome P450 2D6 substrates: comparative analysis, molecular docking, bioactivation and toxicological implications

inferred← citeshttps://doi.org/10.3390/molecules23112955openalex-snapshot

Prediction of the Formation of Reactive Metabolites by A Novel Classifier Approach Based on Enrichment Factor Optimization (EFO) as Implemented in the VEGA Program

inferred← citeshttps://doi.org/10.5772/intechopen.89113openalex-snapshot

Molecular Electrostatic Potential and Chemometric Techniques as Tools to Design Bioactive Compounds

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