Drug-Online: an online platform for drug-target interaction, affinity, and binding sites identification using deep learning.
BMC Bioinformatics
; 25(1): 156, 2024 Apr 20.
Article
em En
| MEDLINE
| ID: mdl-38641811
ABSTRACT
BACKGROUND:
Accurately identifying drug-target interaction (DTI), affinity (DTA), and binding sites (DTS) is crucial for drug screening, repositioning, and design, as well as for understanding the functions of target. Although there are a few online platforms based on deep learning for drug-target interaction, affinity, and binding sites identification, there is currently no integrated online platforms for all three aspects.RESULTS:
Our solution, the novel integrated online platform Drug-Online, has been developed to facilitate drug screening, target identification, and understanding the functions of target in a progressive manner of "interaction-affinity-binding sites". Drug-Online platform consists of three parts the first part uses the drug-target interaction identification method MGraphDTA, based on graph neural networks (GNN) and convolutional neural networks (CNN), to identify whether there is a drug-target interaction. If an interaction is identified, the second part employs the drug-target affinity identification method MMDTA, also based on GNN and CNN, to calculate the strength of drug-target interaction, i.e., affinity. Finally, the third part identifies drug-target binding sites, i.e., pockets. The method pt-lm-gnn used in this part is also based on GNN.CONCLUSIONS:
Drug-Online is a reliable online platform that integrates drug-target interaction, affinity, and binding sites identification. It is freely available via the Internet at http//39.106.7.268000/Drug-Online/ .Palavras-chave
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MEDLINE
Assunto principal:
Aprendizado Profundo
Idioma:
En
Ano de publicação:
2024
Tipo de documento:
Article