English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Zendy Plus

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Zendy Tools

Zendy Open

Drug-targeted therapies are promising approaches to treating tumors, and research on receptor-ligand interactions for discovering high-affinity targeted drugs has been accelerating drug development. This study presents a mechanism-driven deep learning-based computational model to learn double drug sequences, protein sequences, and drug graphs to project drug-target affinities (DTAs), which was termed the DoubleSG-DTA. We deployed lightweight graph isomorphism networks to aggregate drug graph representations and discriminate between molecular structures, and stacked multilayer squeeze-and-excitation networks to selectively enhance spatial features of drug and protein sequences. What is more, cross-multi-head attentions were constructed to further model the non-covalent molecular docking behavior. The multiple cross-validation experimental evaluations on various datasets indicated that DoubleSG-DTA consistently outperformed all previously reported works. To showcase the value of DoubleSG-DTA, we applied it to generate promising hit compounds of Non-Small Cell Lung Cancer harboring EGFRT790M mutation from natural products, which were consistent with reported laboratory studies. Afterward, we further investigated the interpretability of the graph-based "black box" model and highlighted the active structures that contributed the most. DoubleSG-DTA thus provides a powerful and interpretable framework that extrapolates for potential chemicals to modulate the systemic response to disease.

DoubleSG-DTA: Deep Learning for Drug Discovery: Case Study on the Non-Small Cell Lung Cancer with EGFRT790M Mutation