An Automated, Open-Source Workflow for the Generation of (3D) Fragment Libraries.

ABSTRACT: The recent success of fragment-based drug discovery (FBDD) is inextricably linked to adequate library design. To guide the design of our fragment libraries, we have constructed an automated workflow in the open-source KNIME software. The workflow considers chemical diversity and novelty of the fragments, and can also take into account the three-dimensional (3D) character. This design tool can be used to create large and diverse libraries but also to select a small number of representative compounds as a focused set of unique screening compounds to enrich existing fragment libraries. To illustrate the procedures, the design and synthesis of a 10-membered focused library is reported based on the cyclopropane scaffold, which is underrepresented in our existing fragment screening library. Anal

SUBMITTER: Dekker T 

PROVIDER: S-EPMC10184156 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature