Computational Virtual Screening Towards Designing Novel Anticancer Drugs

Dear Colleagues,

Virtual Screening is a very useful tool to predict the drug affinities and drug actions according to the receptors' structural and functional aspects of molecules, towards the interpretation of biochemical mechanisms and the identification of novel functional compounds.

Several approaches have been developed over recent decades, and many applications are reported in the literature. The most recent years have been characterized by the availability of large data sets, and the drug design is more powerful during the more precise protein structures, as demonstrated by the Cryo-Electron Microscopy Facility.

This Special Issue will include research articles that describe the development of novel virtual screening approaches and the applications of current methods to unexplained aspects of biophysical phenomena, with the opportunity to present purely computational studies, such as Alfafold methodology, to predict precisely novel anticancer drugs.

Prof. Dr. Po-Yuan Chen
Guest Editor

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• structure biology
• anticancer drugs
• artificial intelligence
• cryo-electron microscopy
• precision medicine
• Alfafold