User Webinar: How Rapid Assessment of Molecular Geometries Can Help the Structure-Based Drug Designer
Date of Event
5 December 2023
Tuesday, 5th December, 3 pm (GMT)
It is well recognized that the pre-organization of a ligand into a low-strain binding conformation is a valuable objective in drug design. Mogul software from CCDC enables a rapid assessment of the geometry of a 3D model. During this webinar, John Liebeschuetz, Computational Chemist at Astex Pharmaceuticals, will demonstrate recent work using Mogul, which validates the proposition that strained or unusual molecular geometries are seldom encountered in optimized drug molecules. When they do appear, they are often indicative of a crystallographic artifact.
We will explore:
- The use of Mogul in distinguishing between crystallographic anomalies and genuinely unusual geometries in structure-based drug design.
Who should attend:
- Drug development scientists
- Computational chemists