The optimization of the Absorption, Distribution, Metabolism, Elimination, Toxicity (ADMETox) profile is key component of drug discovery and development, as several compounds with promising pharmacological properties fail to become drugs due to poor ADMET properties.<br/> <br/>Bioisosteric replacement is a powerful tool to identify biologically equivalent replacements for key moieties in molecules of interest, modulating at the same time the overall physico-chemical profile and the ADMET properties of ligands.<br/> <br/>In this poster we will show how Spark™, Cresset’s bioisostere replacement and scaffold hopping tool, can be used to rapidly explore alternative R-group to address common ADMET issues such as hERG liability and metabolic instability, starting from collections of real fragments and accessible commercial reagents.

Tackling ADMET issues: Rapid R-group exploration by bioisosteric replacement

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.