Affiliation: East China University of Science and Technology
Li J, Cai J, Su H, Du H, Zhang J, Ding S, et al
. Effects of protein flexibility and active site water molecules on the prediction of sites of metabolism for cytochrome P450 2C19 substrates. Mol Biosyst. 2016;12:868-78 pubmed publisher
..Finally, a combination of docking results with SMARTCyp was found to be able to increase the SOM prediction accuracy. ..
Li J, Du H, Wu Z, Su H, Liu G, Tang Y, et al
. Interactions of omeprazole-based analogues with cytochrome P450 2C19: a computational study. Mol Biosyst. 2016;12:1913-21 pubmed publisher
..Our results unravel the interactions of these omeprazole-based analogues with CYP2C19 and might be helpful for the future design of potent CYP2C19 inhibitors with improved metabolic properties. ..
Sheng Y, Chen Y, Wang L, Liu G, Li W, Tang Y. Effects of protein flexibility on the site of metabolism prediction for CYP2A6 substrates. J Mol Graph Model. 2014;54:90-9 pubmed publisher
..Further analysis for the 40 substrates with definite Km values showed that the prediction accuracy for the low Km substrates is comparable to that by ligand-based methods. ..
Huang H, Si P, Wang L, Xu Y, Xu X, Zhu J, et al
. Design, Synthesis, and Biological Evaluation of Novel Nonsteroidal Farnesoid X Receptor (FXR) Antagonists: Molecular Basis of FXR Antagonism. ChemMedChem. 2015;10:1184-99 pubmed publisher