Pseudonatural Products Occur Frequently in Biologically Relevant Compounds.

ABSTRACT: A new methodology for classifying fragment combinations and characterizing pseudonatural products (PNPs) is described. The source code is based on open-source tools and is organized as a Python package. Tasks can be executed individually or within the context of scalable, robust workflows. First, structures are standardized and duplicate entries are filtered out. Then, molecules are probed for the presence of predefined fragments. For molecules with more than one match, fragment combinations are classified. The algorithm considers the pairwise relative position of fragments within the molecule (fused atoms, linkers, intermediary rings), resulting in 18 different possible fragment combination categories. Finally, all combinations for a given molecule are assembled into a fragment combinatio

SUBMITTER: Gally JM 

PROVIDER: S-EPMC8611719 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature