In silico prediction of potential chemical reactions mediated by human enzymes.

ABSTRACT: BACKGROUND:Administered drugs are often converted into an ineffective or activated form by enzymes in our body. Conventional in silico prediction approaches focused on therapeutically important enzymes such as CYP450. However, there are more than thousands of different cellular enzymes that potentially convert administered drug into other forms. RESULT:We developed an in silico model to predict which of human enzymes including metabolic enzymes as well as CYP450 family can catalyze a given chemical compound. The prediction is based on the chemical and physical similarity between known enzyme substrates and a query chemical compound. Our in silico model was developed using multiple linear regression and the model showed high performance (AUC = 0.896) despite of the large number of enzymes.

SUBMITTER: Yu MS 

PROVIDER: S-EPMC5998764 | biostudies-literature | 2018 Jun

REPOSITORIES: biostudies-literature