The Future of Anti-Cancer Agents Driven by High-Throughput Technologies, Computational Chemistry and Artificial Intelligence
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Medicinal Chemistry".
Deadline for manuscript submissions: 31 July 2026 | Viewed by 25
Special Issue Editors
Interests: pharmaceutical biotechnology; omics; anticancer agents; genetics
Interests: chemistry and pharmacology of natural products; pharmaceutical chemistry; metabolomics of natural products; development of new drugs with activity against mycobacterium tuberculosis; resistant bac
Special Issue Information
Dear Colleagues,
Actual and future research topics on anti-cancer agents have focused on the mechanistic investigations of how emerging compounds influence essential cancer pathways such as apoptosis, cell-cycle arrest, DNA-damage responses, oxidative stress, epigenetic regulation and major oncogenic signaling networks (PI3K–Akt, MAPK, NF-κB).
This Special Issue highlights advances in the discovery and development of next-generation anti-cancer agents, integrating high-throughput technologies, computational chemistry, artificial intelligence and mechanistic biology. It features novel synthetic approaches for small molecules, heterocycles and hybrid structures, alongside structure–activity relationship (SAR) analyses that identify key determinants of potency and selectivity.
This Issue searches for established improved perspectives on major challenges in anti-cancer drug development, poor bioavailability, off-target toxicity, tumor heterogeneity and resistance and discusses innovative strategies including nanoparticle delivery systems, targeted conjugates and combination therapies.
Overall, the compilation illustrates how modern chemistry and molecular oncology converge to accelerate the translation of advanced anti-cancer agents from synthetic design to mechanistic understanding and potential therapeutic application.
Dr. Isaías Balderas-Rentería
Dr. María Del Rayo Camacho-Corona
Guest Editors
Manuscript Submission Information
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Keywords
- anti-cancer agents
- medicinal chemistry
- synthesis and SAR optimization
- mechanism of action
- oncogenic signaling pathways
- chemoresistance
- in silico modeling
- targeted drug delivery
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