Decomposition of Small Molecules for Fragment-Based Drug Design

Autor: Nikita N. Ivanov, Dmitry A. Shulga, Vladimir A. Palyulin
Jazyk: angličtina
Rok vydání: 2023
Předmět:
Zdroj: Biophysica, Vol 3, Iss 2, Pp 362-372 (2023)
Druh dokumentu: article
ISSN: 2673-4125
DOI: 10.3390/biophysica3020024
Popis: In the drug design process, a frequent task is the decomposition of small molecules into fragments. There exist a number of approaches and methods to break molecules into fragments. However, a method that allows the decomposition of molecules into non-overlapping fragments that is meaningful in terms of medicinal chemistry is absent, and in this work, we present a new simple approach for the decomposition of molecules—MedChemFrag. It aims to break drug-like molecules into a set of rings and linkers, which are close to the perception of “fragments” by medicinal chemists. In contrast to most previous efforts aimed at breaking molecules using retrosynthetic feasible rules, our approach strives to preserve the functional groups, which may reveal the specific interaction pattern, e.g., the amide groups.
Databáze: Directory of Open Access Journals