HobPre: accurate prediction of human oral bioavailability for small molecules.

ABSTRACT: Human oral bioavailability (HOB) is a key factor in determining the fate of new drugs in clinical trials. HOB is conventionally measured using expensive and time-consuming experimental tests. The use of computational models to evaluate HOB before the synthesis of new drugs will be beneficial to the drug development process. In this study, a total of 1588 drug molecules with HOB data were collected from the literature for the development of a classifying model that uses the consensus predictions of five random forest models. The consensus model shows excellent prediction accuracies on two independent test sets with two cutoffs of 20% and 50% for classification of molecules. The analysis of the importance of the input variables allowed the identification of the main molecular descriptors tha

SUBMITTER: Wei M 

PROVIDER: S-EPMC8740492 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature