Predicting Drug Metabolism by Cytochrome P450 2C9: Comparison with the 2D6 and 3A4 Isoforms

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

(2011) Matthew L. Danielson et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

RS-Predictor: A New Tool for Predicting Sites of Cytochrome P450-Mediated Metabolism Applied to CYP 3A4

(2011) Jed Zaretzki et al.   Journal of Chemical Information and Modeling

IDSite: An Accurate Approach to Predict P450-Mediated Drug Metabolism

(2011) Jianing Li et al.   Journal of Chemical Theory and Computation

Structure-Based Site of Metabolism Prediction for Cytochrome P450 2D6

(2011) Samuel L. C. Moors et al.   JOURNAL OF MEDICINAL CHEMISTRY

Synopsis of Some Recent Tactical Application of Bioisosteres in Drug Design

(2011) Nicholas A. Meanwell   JOURNAL OF MEDICINAL CHEMISTRY

Ligand-Based Site of Metabolism Prediction for Cytochrome P450 2D6

(2011) Patrik Rydberg et al.   ACS Medicinal Chemistry Letters

The SMARTCyp cytochrome P450 metabolism prediction server

(2010) Patrik Rydberg et al.   BIOINFORMATICS

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

fpocket: online tools for protein ensemble pocket detection and tracking

(2010) P. Schmidtke et al.   NUCLEIC ACIDS RESEARCH

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

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

Fpocket: An open source platform for ligand pocket detection

(2009) Vincent Le Guilloux et al.   BMC BIOINFORMATICS

Fast Prediction of Cytochrome P450 Mediated Drug Metabolism

(2009) Patrik Rydberg et al.   ChemMedChem

Improvement of Site of Metabolism Predictions for CYP3A4 by Using Discriminant Analysis of Compound Preference of CYP3A4 X-Ray Structural Conformers and Subsequent Docking

(2009) Peteris Prusis et al.   Quantitative structure-activity relationships & combinatorial science

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

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