Site of metabolism prediction for aldehyde oxidase using molecular docking and molecular dynamics simulations

Abstract The metabolism mediated by aldehyde oxidase (AO) has been of great interest in the pharmaceutical industries. Our ligand-based site of metabolism (SOM) prediction method may lead to a small number of wrong predictions (7 out of 167 SOMs). To address this problem, we performed a structure-based SOM prediction that leverages molecular docking simulations followed by molecular dynamics simulations. The present approach accomplished an overall success rate of 86% (6 out of 7 SOMs).