Anticancer Computational Drug Discovery: New Approaches, New Targets, and New Treatments
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Medicinal Chemistry".
Deadline for manuscript submissions: 30 June 2025 | Viewed by 1639
Special Issue Editor
Special Issue Information
Dear Colleagues,
It is our pleasure to announce the creation of this Special Issue, titled “Anticancer Computational Drug Discovery: New Approaches, New Targets, and New Treatments”. Structure-based drug design has played an important role in the discovery of many recent anticancer drugs. In recent years, many approaches have been developed in the field of structure-based drug design. These new methods include covalent docking, machine learning-based virtual screening, de novo drug design, fragment-based drug discovery, lipophilic efficiency as a metric, privileged motif and privileged structure concepts, and the concept of network-based drug design. In addition, many allosteric binders have been discovered as an effective alternative to overcome drug resistance and represent emerging new treatments. Many target-based approaches have been used to identify and synthesize new molecules that are potent and selective against existing or new therapeutic target proteins, which have significant implications in anticancer treatment. This Special Issue of Molecules is devoted to providing a platform for research/review papers on the latest development in identifying new approaches and/or new targets in drug discovery and their applications in finding treatments to overcome drug resistance or to provide new treatment for cancers. Manuscripts (original research papers or review papers) related to anticancer drug design, virtual screening, de novo drug design, and the application of artificial intelligence, machine learning, and big data to anticancer drug discovery are particularly welcome.
Prof. Dr. H. Andy Zhong
Guest Editor
Manuscript Submission Information
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Keywords
- anticancer
- structure-based drug design
- de novo drug design
- artificial intelligence (AI)
- big data machine learning and virtual screening
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