Identified Isosteric Replacements of Ligands' Glycosyl Domain by Data Mining.

ABSTRACT: Biologically equivalent replacements of key moieties in molecules rationalize scaffold hopping, patent busting, or R-group enumeration. Yet, this information may depend upon the expert-defined space, and might be subjective and biased toward the chemistries they get used to. Most importantly, these practices are often informatively incomplete since they are often compromised by a try-and-error cycle, and although they depict what kind of substructures are suitable for the replacement occurrence, they fail to explain the driving forces to support such interchanges. The protein data bank (PDB) encodes a receptor-ligand interaction pattern and could be an optional source to mine structural surrogates. However, manual decoding of PDB has become almost impossible and redundant to excavate the b

SUBMITTER: Zhang T 

PROVIDER: S-EPMC10357434 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature