Molecular Docking for Drug Design
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".
Deadline for manuscript submissions: 31 January 2025 | Viewed by 17
Special Issue Editor
Interests: organic synthesis; molecular docking; molecular dynamics; anticancer activity; antipsychotic activity
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
The search for new medicinal compounds is becoming increasingly difficult. This is related to the increasing costs of research and the tightening of experimental procedures. In this context, modern computational methods are helpful, as they enable a large part of the initial research to be carried out in silico; therefore, molecular docking has become a powerful tool for drug development and is constantly evolving. Docking is a method that allows the determination of the arrangement and conformation of a ligand within a receptor binding site. It also enables the assessment of the binding strength of a complex. The search for new ligands for specific molecular targets may help develop new disease-specific therapies. The purpose of this Special Issue is to provide examples of how molecular docking is currently being used in various areas of the drug discovery process. Emphasis will be placed on achievements, using molecular docking to elucidate the structures of proteins with unknown structures and generate a protein homology model based on binding mode prediction, and to search a large database of small molecules to identify those that may bind to a given protein with high affinity. The scope of interest of this Special Issue also includes the optimization of the structures of lead compounds in order to improve their binding affinity and selectivity, as well as to predict the binding affinity of small molecules with enzymes.
Dr. Krzysztof Marciniec
Guest Editor
Manuscript Submission Information
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Keywords
- molecular docking
- drug discovery
- binding strength of the complex
- structure of protein
- small molecules
