Multiclass Classifier for P-Glycoprotein Substrates, Inhibitors, and Non-Active Compounds.

ABSTRACT: P-glycoprotein (P-gp) is a transmembrane protein that actively transports a wide variety of chemically diverse compounds out of the cell. It is highly associated with the ADMET (absorption, distribution, metabolism, excretion and toxicity) properties of drugs/drug candidates and contributes to decreasing toxicity by eliminating compounds from cells, thereby preventing intracellular accumulation. Therefore, in the drug discovery and toxicological assessment process it is advisable to pay attention to whether a compound under development could be transported by P-gp or not. In this study, an in silico multiclass classification model capable of predicting the probability of a compound to interact with P-gp was developed using a counter-propagation artificial neural network (CP ANN) based on a

SUBMITTER: Mora Lagares L 

PROVIDER: S-EPMC6571636 | biostudies-literature | 2019 May

REPOSITORIES: biostudies-literature