Towards systematic exploration of chemical space: building the fragment library module in molecular property diagnostic suite.

ABSTRACT: A fragment-based drug discovery (FBDD) approach has traditionally been of utmost significance in drug design studies. It allows the exploration of large chemical space to find novel scaffolds and chemotypes which can be improved into selective inhibitors with good affinity. In the current work, several public domain chemical libraries (ChEMBL, DrugCentral, PDB ligands, COCONUT, and SAVI) comprising bioactive and virtual molecules were retrieved to develop a fragment library. A systematic fragmentation method that breaks a given molecule into rings, linkers, and substituents was used to cleave the molecules and the fragments were analyzed. Further, only the ring framework was taken into the consideration to develop a fragment library that consists of a total number of 107,614 unique fragmen

SUBMITTER: Gaur AS 

PROVIDER: S-EPMC9362107 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature