#13. Chemical Space Docking: Is Bigger Better? (05/23/2025)

This episode discusses chemical space docking, a method for finding potential drug molecules within vast theoretical chemical spaces. This involves combining building blocks according to chemical rules to generate billions or trillions of possible compounds, a significantly larger scale than traditional compound libraries. The process utilizes building block docking to identify promising fragments, followed by iterative selection and enumeration of synthetically feasible compounds. Studies suggest that larger chemical spaces are beneficial for discovering novel drug candidates and reducing bias towards known structures, despite the increased potential for false positives in docking predictions. Produced by Dr. Jake Chen.