In silicosite of metabolism prediction of cytochrome P450-mediated biotransformations

The Valence Bond Way: Reactivity Patterns of Cytochrome P450 Enzymes and Synthetic Analogs

(2010) Sason Shaik et al.   ACCOUNTS OF CHEMICAL RESEARCH

P450cam Visits an Open Conformation in the Absence of Substrate,

(2010) Young-Tae Lee et al.   BIOCHEMISTRY

Use of historic metabolic biotransformation data as a means of anticipating metabolic sites using MetaPrint2D and Bioclipse

(2010) Lars Carlsson et al.   BMC BIOINFORMATICS

The challenges ofin silicocontributions to drug metabolism in lead optimization

(2010) Roy J Vaz et al.   Expert Opinion on Drug Metabolism & Toxicology

Using a homology model of cytochrome P450 2D6 to predict substrate site of metabolism

(2010) Rayomand J. Unwalla et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Site of metabolism prediction on cytochrome P450 2C9: a knowledge-based docking approach

(2010) Ákos Tarcsay et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

The Rate-Limiting Step in P450 Hydroxylation of Hydrocarbons A Direct Comparison of the “Somersault” versus the “Consensus” Mechanism Involving Compound I

(2010) Robert D. Bach   JOURNAL OF PHYSICAL CHEMISTRY A

What Factors Influence the Rate Constant of Substrate Epoxidation by Compound I of Cytochrome P450 and Analogous Iron(IV)-Oxo Oxidants?

(2010) Devesh Kumar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

SMARTCyp: A 2D Method for Prediction of Cytochrome P450-Mediated Drug Metabolism

(2010) Patrik Rydberg et al.   ACS Medicinal Chemistry Letters

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

(2009) Sason Shaik et al.   CHEMICAL REVIEWS

Fast Prediction of Cytochrome P450 Mediated Drug Metabolism

(2009) Patrik Rydberg et al.   ChemMedChem

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

(2009) Doo Nam Kim et al.   Journal of Chemical Information and Modeling

Predicting Activation Enthalpies of Cytochrome-P450-Mediated Hydrogen Abstractions. 2. Comparison of Semiempirical PM3, SAM1, and AM1 with a Density Functional Theory Method

(2009) Arthur N. Mayeno et al.   Journal of Chemical Information and Modeling

Role of Water in Molecular Docking Simulations of Cytochrome P450 2D6

(2009) Rita Santos et al.   Journal of Chemical Information and Modeling

SPORCalc: A development of a database analysis that provides putative metabolic enzyme reactions for ligand-based drug design

(2008) James Smith et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

Regioselectivity Prediction of CYP1A2-Mediated Phase I Metabolism

(2008) Jihoon Jung et al.   Journal of Chemical Information and Modeling

New Combined Model for the Prediction of Regioselectivity in Cytochrome P450/3A4 Mediated Metabolism

(2008) Won Seok Oh et al.   Journal of Chemical Information and Modeling

Virtual Screening and Prediction of Site of Metabolism for Cytochrome P450 1A2 Ligands

(2008) Poongavanam Vasanthanathan et al.   Journal of Chemical Information and Modeling

Prediction of Metabolism by Cytochrome P450 2C9: Alignment and Docking Studies of a Validated Database of Substrates

(2008) Matthew J. Sykes et al.   JOURNAL OF MEDICINAL CHEMISTRY

Impact of Plasticity and Flexibility on Docking Results for Cytochrome P450 2D6: A Combined Approach of Molecular Dynamics and Ligand Docking

(2008) Jozef Hritz et al.   JOURNAL OF MEDICINAL CHEMISTRY

Metabolic Soft Spot Identification and Compound Optimization in Early Discovery Phases Using MetaSite and LC-MS/MS Validation

(2008) Markus Trunzer et al.   JOURNAL OF MEDICINAL CHEMISTRY

QM/MM Modeling of Benzene Hydroxylation in Human Cytochrome P450 2C9†

(2008) Christine M. Bathelt et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Valence Bond Modeling of Trends in Hydrogen Abstraction Barriers and Transition States of Hydroxylation Reactions Catalyzed by Cytochrome P450 Enzymes

(2008) Sason Shaik et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY