MOE workshop scheduled for structure-based drug design

Posted by daviskd2 on Friday, May 12, 2023 in News.

In collaboration with the Lee, Mchaourab and Carrasco labs, the CSB is upgrading from four seats of the Molecular Operating Environment (MOE) to a site license that offers unlimited tokens.

MOE enables a wide range of molecular modeling methods inside a modern and well-organized GUI. These include, but are not limited to, structure- and ligand-based design, virtual screening, structural bioinformatics and cheminformatics tools. The new license will enable CSB and other Vanderbilt labs to run MOE on more systems, including the clusters for running larger compute-intensive jobs like virtual screening.

On the third Wednesday of each month for the next six months, Chemical Computing Group will present Zoom-based MOE workshops for Vanderbilt University. The first workshop is scheduled for Wednesday, May 17, from 1pm – 3pm central time. It will cover introductory structure based design topics, such as molecular surfaces and maps, ligand interactions, docking, ligand optimization, ligand selectivity as well as protein alignments and superposition.

Add this workshop to your calendar.