XenoNet: Inference and Likelihood of Intermediate Metabolite Formation.

ABSTRACT: Drug metabolism is a common cause of adverse drug reactions. Drug molecules can be metabolized into reactive metabolites, which can conjugate to biomolecules, like protein and DNA, in a process termed bioactivation. To mitigate adverse reactions caused by bioactivation, both experimental and computational screening assays are utilized. Experimental assays for assessing the formation of reactive metabolites are low throughput and expensive to perform, so they are often reserved until later stages of the drug development pipeline when the drug candidate pools are already significantly narrowed. In contrast, computational methods are high throughput and cheap to perform to screen thousands to millions of compounds for potentially toxic molecules during the early stages of the drug development

SUBMITTER: Flynn NR 

PROVIDER: S-EPMC8716322 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature