Novel Computational Approach to Predict Off-Target Interactions for Small Molecules.

ABSTRACT: Most small molecule drugs interact with unintended, often unknown, biological targets and these off-target interactions may lead to both preclinical and clinical toxic events. Undesired off-target interactions are often not detected using current drug discovery assays, such as experimental polypharmacological screens. Thus, improvement in the early identification of off-target interactions represents an opportunity to reduce safety-related attrition rates during preclinical and clinical development. In order to better identify potential off-target interactions that could be linked to predictable safety issues, a novel computational approach to predict safety-relevant interactions currently not covered was designed and evaluated. These analyses, termed Off-Target Safety Assessment (OTSA), c

SUBMITTER: Rao MS 

PROVIDER: S-EPMC7931946 | biostudies-literature | 2019

REPOSITORIES: biostudies-literature