KNOBLE: A Knowledge‐Based Approach for the Design and Synthesis of Readily Accessible Small‐Molecule Chemical Probes To Test Protein Binding

Abstract

Divide and combine: KNOwledge Based Ligand Enumeration (KNOBLE) is a strategy for the design and synthesis of focused combinatorial libraries. This approach is based on the assembly of potential leads from fragments that are detected by the Cavbase subcavity matching algorithm comparing data from known crystal structures.