Rapid approach to new scaffold generation
Hands-on software workshop
Scaffold hopping remains a central task in medicinal chemistry for generating and protecting intellectual property. This hands-on workshop will focus on quickly generating novel ideas and bioisosteres for molecule cores using Spark. The standard functionality of Spark™ as well as advanced search options will be presented. Topics include the choice of databases to search, how to link searches and results to available databases, using excluded volumes, field point and pharmacophore constraints to incorporate relevant protein information in the search.
Hands-on: If you wish to follow along in this hands-on workshop then please bring a laptop (a download link to Spark will be provided before the event if needed).
Who should attend: Medicinal, synthetic and computational chemists. Some familiarity with Spark an advantage.