Understanding P450-mediated Bio-transformations into Epoxide and Phenolic Metabolites

Site of Reactivity Models Predict Molecular Reactivity of Diverse Chemicals with Glutathione

(2015) Tyler B. Hughes et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Density Functional Theory Study on the Formation of Reactive Benzoquinone Imines by Hydrogen Abstraction

(2015) Rasmus Leth et al.   Journal of Chemical Information and Modeling

Discovering Structural Alerts for Mutagenicity Using Stable Emerging Molecular Patterns

(2015) Jean-Philippe Métivier et al.   Journal of Chemical Information and Modeling

Quantum Mechanical/Molecular Mechanical Calculated Reactivity Networks Reveal How Cytochrome P450cam and Its T252A Mutant Select Their Oxidation Pathways

(2015) Binju Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Predicting drug metabolism: experiment and/or computation?

(2015) Johannes Kirchmair et al.   NATURE REVIEWS DRUG DISCOVERY

Combined Quantum Mechanics/Molecular Mechanics (QM/MM) Methods in Computational Enzymology

(2013) Marc W. van der Kamp et al.   BIOCHEMISTRY

Use of density functional theory in drug metabolism studies

(2013) Patrik Rydberg et al.   Expert Opinion on Drug Metabolism & Toxicology

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

(2013) Jonathan D. Tyzack et al.   Journal of Chemical Information and Modeling

DrugBank 4.0: shedding new light on drug metabolism

(2013) Vivian Law et al.   NUCLEIC ACIDS RESEARCH

Computational tools and resources for metabolism-related property predictions. 1. Overview of publicly available (free and commercial) databases and software

(2012) Megan L Peach et al.   Future Medicinal Chemistry

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

(2012) Valérie Campagna-Slater et al.   Journal of Chemical Information and Modeling

Structural Alert/Reactive Metabolite Concept as Applied in Medicinal Chemistry to Mitigate the Risk of Idiosyncratic Drug Toxicity: A Perspective Based on the Critical Examination of Trends in the Top 200 Drugs Marketed in the United States

(2011) Antonia F. Stepan et al.   CHEMICAL RESEARCH IN TOXICOLOGY

In silicosite of metabolism prediction of cytochrome P450-mediated biotransformations

(2011) Ákos Tarcsay et al.   Expert Opinion on Drug Metabolism & Toxicology

Trends in Aromatic Oxidation Reactions Catalyzed by Cytochrome P450 Enzymes: A Valence Bond Modeling

(2011) Sason Shaik et al.   Journal of Chemical Theory and Computation

Mechanisms of Drug Toxicity and Relevance to Pharmaceutical Development

(2010) F. Peter Guengerich   Drug Metabolism and Pharmacokinetics

Average local ionization energy: A review

(2010) Peter Politzer et al.   JOURNAL OF MOLECULAR MODELING

DrugBank 3.0: a comprehensive resource for 'Omics' research on drugs

(2010) C. Knox et al.   NUCLEIC ACIDS RESEARCH

Cytochrome P450 Compound I: Capture, Characterization, and C-H Bond Activation Kinetics

(2010) J. Rittle et al.   SCIENCE

P450 Enzymes: Their Structure, Reactivity, and Selectivity—Modeled by QM/MM Calculations

(2009) Sason Shaik et al.   CHEMICAL REVIEWS

Cytochrome P450 and Chemical Toxicology

(2007) F. Peter Guengerich   CHEMICAL RESEARCH IN TOXICOLOGY