Cancer Therapeutics: Drug Repurposing and Computational Strategies
A special issue of Pharmaceuticals (ISSN 1424-8247). This special issue belongs to the section "AI in Drug Development".
Deadline for manuscript submissions: 31 August 2026 | Viewed by 761
Special Issue Editor
Interests: cancer molecular biology; computer-aided drug design (CADD); drug repurposing; molecular dynamics simulation; undruggable targets (KRAS, p53, MYC); virtual screening; structure-based drug design; targeted therapy
Special Issue Information
Dear Colleagues,
The discovery of effective cancer treatments is increasingly focused on challenging targets previously deemed "undruggable," such as transcription factors, protein-protein interactions, and intrinsically disordered proteins. Drug repurposing, combined with advanced computational strategies, offers a powerful avenue to tackle these difficult targets by uncovering novel binding sites and cryptic pockets.
This Special Issue, "Cancer Therapeutics: Drug Repurposing and Computational Strategies", aims to highlight the synergy between in silico predictions and experimental validation. We specifically encourage contributions that demonstrate the ability of computational tools including molecular dynamics (MD) simulations, deep learning, and virtual screening to identify potential compounds against known undruggable targets (e.g., KRAS, p53, MYC). We welcome original research and reviews that leverage these modern drug design approaches to repurpose existing drugs or discover novel scaffolds for refractory cancer targets, bridging the gap between computational prediction and clinical potential.
Dr. Minh Tuan Nguyen
Guest Editor
Manuscript Submission Information
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Keywords
- cancer therapeutics
- drug repurposing
- computer-aided drug design (CADD)
- molecular dynamics simulation
- virtual screening
- targeted therapy
- structure-based drug design
- molecular docking
- pharmacophore modeling
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