A novel approach for enhancing the potency of kinase inhibitors using topological water networks

Abstract Optimizing the potency of kinase inhibitors remains a major challenge due to the structural conservation of kinase binding pockets. While several computational methods have been developed to address this issue, most overlook the crucial role of water molecules within the binding site. Our r...

ver descrição completa

Detalhes bibliográficos

Principais autores:	Re Gin Jeoung, Anand Balupuri, Nayoung Lim, Sungwook Choi, Nam Sook Kang
Formato:	Artigo
Idioma:	Inglês
Publicado em:	BMC 2026-03-01
Colecção:	Journal of Cheminformatics
Assuntos:	Water network Fragment growing Protein kinase Kinase inhibitors MLK1
Acesso em linha:	https://doi.org/10.1186/s13321-026-01188-4
Tags:	Adicionar Tag Sem tags, seja o primeiro a adicionar uma tag!