Christian Meyenburg, M.Sc. Bioinf.
Lead Identification in Fragment Spaces using Spatial Criteria
Modern drug design relies on the identification of molecules with a desired biological activity. Fragment spaces encode a large or even virtually infinite amount of such potential lead molecules. We need efficient methods to search for specific molecules in such spaces because it is impossible to fully enumerate them. Since the activity of a drug candidate mostly depends on three-dimensional features, such search methods should make use of them wherever possible.