Protein Structure Prediction in Drug Discovery II
A special issue of Biomolecules (ISSN 2218-273X). This special issue belongs to the section "Bioinformatics and Systems Biology".
Deadline for manuscript submissions: 30 May 2024 | Viewed by 2362
Special Issue Editor
Interests: drug design; molecular docking and virtual screening; protein structure prediction and homology modeling; protein structure and evolution
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Following a very successful first run, we are pleased to announce the launch of a second edition of a Special Issue on “Protein Structure Prediction in Drug Discovery”.
When the results of DeepMind's AlphaFold2 at CASP were announced in 2020, the scientific world was amazed by how effectively it performed; "it will change everything" became the motto for this revolution. As a result, it should come as no surprise that "Protein Structure Prediction" was named Nature's Method of the Year 2021. Structure-based drug discovery (SBDD) is the one area of biology and medicine that is expected to bring the most benefits and make a huge leap as a result of the developments of AlphaFold2 and comparable tools, such as RoseTTAFold. However, since the accuracy of the residues’ conformations at the active sites remains a key limitation in SBDD, as does the inability to guess which conformational state of a protein these tools will predict, it is still necessary to associate and integrate previous physically based models and expert-driven knowledge with new machine learning approaches, as well as experimentally derived structural data.
We encourage articles centered around the promising fields of protein structure prediction and drug development to be published for this timely Special Issue of Biomolecules. New machine learning approaches and tools, as well as developments and applications in previously existing techniques, such as threading and homology modeling, for the protein structure prediction of therapeutic intervention targets, are all areas of interest. Furthermore, scientists working in the broad field of drug discovery are encouraged to submit original research and review articles describing new tools or solutions; the characterization and/or refinement of novel structures; and the design of small molecules, peptides, or peptidomimetics that were discovered using protein structure prediction methods.
Dr. Alessandro Paiardini
Guest Editor
Manuscript Submission Information
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Keywords
- protein structure prediction
- drug design
- docking
- virtual screening
- drug discovery
- machine learning
- alphafold
Related Special Issue
- Protein Structure Prediction in Drug Discovery in Biomolecules (6 articles)
