Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.

ABSTRACT: In recent years, crystallographic fragment screening has matured into an almost routine experiment at several modern synchrotron sites. The hits of the screening experiment, i.e. small molecules or fragments binding to the target protein, are revealed along with their 3D structural information. Therefore, they can serve as useful starting points for further structure-based hit-to-lead development. However, the progression of fragment hits to tool compounds or even leads is often hampered by a lack of chemical feasibility. As an attractive alternative, compound analogs that embed the fragment hit structurally may be obtained from commercial catalogs. Here, a workflow is reported based on filtering and assessing such potential follow-up compounds by template docking. This means that the crys

SUBMITTER: Metz A 

PROVIDER: S-EPMC8411975 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature