DREAMM: a web-based server for drugging protein-membrane interfaces as a novel workflow for targeted drug design.
Bioinformatics
; 38(24): 5449-5451, 2022 12 13.
Article
em En
| MEDLINE
| ID: mdl-36355565
ABSTRACT
SUMMARY:
The allosteric modulation of peripheral membrane proteins (PMPs) by targeting protein-membrane interactions with drug-like molecules represents a new promising therapeutic strategy for proteins currently considered undruggable. However, the accessibility of protein-membrane interfaces by small molecules has been so far unexplored, possibly due to the complexity of the interface, the limited protein-membrane structural information and the lack of computational workflows to study it. Herein, we present a pipeline for drugging protein-membrane interfaces using the DREAMM (Drugging pRotein mEmbrAne Machine learning Method) web server. DREAMM works in the back end with a fast and robust ensemble machine learning algorithm for identifying protein-membrane interfaces of PMPs. Additionally, DREAMM also identifies binding pockets in the vicinity of the predicted membrane-penetrating amino acids in protein conformational ensembles provided by the user or generated within DREAMM. AVAILABILITY AND IMPLEMENTATION DREAMM web server is accessible via https//dreamm.ni4os.eu. SUPPLEMENTARY INFORMATION Supplementary data are available at Bioinformatics online.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Desenho de Fármacos
/
Proteínas
Idioma:
En
Ano de publicação:
2022
Tipo de documento:
Article