Template-Guided Docking of Small Molecules to Explore R-Group Substitutions
A common strategy for optimizing the properties of a small-molecule lead compound is systematically vary the R-groups attached to the central scaffold of the lead compound. This can lead to a large number of analogues that would be time consuming to synthesize and test. Virtual docking can help narrow down the set of analogues by determining which can dock to the receptor pocket with the same binding mode as the lead compound and not incur significant clash with the receptor. Additional interactions with the receptor can also be detected. This webinar focuses on template-guided docking, a docking method which is particularly useful when probing the effects of R-groups on a set of analogues which exhibit the same binding mode. The webinar demonstrates the full template-guided docking workflow; determining common scaffolds of known binders, finding suitable receptor structures for docking, setting up the template-guided docking run and analyzing the docked poses for promising analogues.
Airdate: February 10, 2022
