Cutting-Edge Studies of Computational Approaches in Drug Discovery
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Medicinal Chemistry".
Deadline for manuscript submissions: 30 November 2024 | Viewed by 403
Special Issue Editor
Interests: medicinal chemistry; drug design; ligand–protein binding; molecular interactions; molecular modeling; hit identification; lead optimization
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
This Special Issue is entitled “Cutting-Edge Studies of Computational Approaches in Drug Discovery”. The contribution of computational methodologies to drug discovery is no longer a matter of dispute, and most of the world’s pharmaceutical and biotechnology companies use molecular modeling tools. Computer-aided drug design comprises computational methods and resources that are used to facilitate the design and discovery of new therapeutic solutions. Docking, pharmacophore modeling, artificial intelligence, and molecular dynamics simulations are examples of computational techniques that are widely used in hit identification, hit-to-lead, and lead optimization campaigns. Beyond these fundamental steps in the drug discovery process, today, computational chemistry also plays a key role in the ADMET prediction of potential drugs.
This Special Issue welcomes submissions from researchers in the field of computational drug discovery and design, including original research and review articles related to this field.
You may choose our Joint Special Issue in Chemistry.
Prof. Dr. Tiziano Tuccinardi
Guest Editor
Manuscript Submission Information
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Keywords
- docking
- pharmacophore modeling
- free energy calculation
- artificial intelligence
- molecular dynamics
- ADMET prediction
- computer-aided drug design
- lead optimization
- QSAR and 3D-QSAR
- virtual screening
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