Every drug discovery project presents its own challenges and calls for chemistry that fits its specific goals: The compound set shapes what a screening or design campaign can discover, making the quality of a library a critical factor in its outcome. But what should the library look like? Should it span diverse scaffolds to uncover new starting points, or focus on close analogs to explore SAR around a promising series?
In this workshop, we will explore methods for generating tailored compound libraries from ultra-large Chemical Spaces. We will show how to mine collections containing trillions of virtual compounds for relevant chemical matter and examine how library design changes across fragment-based discovery, DEL-driven campaigns, scaffold hopping, SAR exploration, and more. Hands-on workflows will feature SpaceLight, SpaceMACS, FTrees, and Chemical Space Docking®.
All participants will receive a certificate of attendance.
