Small-Molecule Inhibitors: Insights into Drug Design from Structure
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Medicinal Chemistry".
Deadline for manuscript submissions: closed (31 August 2023) | Viewed by 9087
Special Issue Editors
Interests: structure-based drug design; molecular dynamics simulation; molecular generation; virtual screening; deep learning
Special Issues, Collections and Topics in MDPI journals
Interests: drug design; molecular simulations; molecular modeling; network pharmacology
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Among the drugs approved by the FDA for clinical use, small-molecule drugs account for a large proportion. Whether in pharmaceutical enterprises or in scientific research institutions, many research groups are dedicated to the search for active small-molecule inhibitors from chemical databases, or deeply study the interaction mechanisms between a drug and the target.
This Special Issue of Molecules focuses on small-molecule inhibitors, especially insights from the structural aspect. The enclosed topics of this Special Issue include, but are not limited to, the following: structure-based drug design, molecular generation, virtual screening, molecular docking, molecular dynamics, interaction studies between small molecules and macromolecules, pharmacogenomics and CADD methodology. All articles on drug design and discovery relating to target structures are welcomed. Cell-based or animal experiments involving any disease model are particularly encouraged.
Dr. Huanxiang Liu
Dr. Jiazhong Li
Guest Editors
Manuscript Submission Information
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Keywords
- structure-based drug design
- molecular generation
- virtual screening
- molecular docking
- molecular dynamics
- deep learning
- pharmacogenomics
- CADD methodology
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