How Are Predicted Protein Structures Advancing the Development of New Drugs?
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Informatics".
Deadline for manuscript submissions: 20 February 2025 | Viewed by 232
Special Issue Editor
2. Managing Director, IPQ Analytics, LLC, Kennett Square, PA 19348, USA
Interests: computational approaches to disease modeling; drug safety; reduction of animal testing; the use of genomic data in healthcare
Special Issue Information
Dear Colleagues,
Structural drug development has relied on having access to the three-dimensional structure of the protein or nucleic acid targets. This approach has been effective at enabling computational screening of molecular libraries containing as many as a billion small molecules and prioritizing those that can be utilized in experimental validation. However, given the available DNA and amino acid sequence data sets, the number of known high-resolution target structures is limited. There have been significant advances in the ability to predict the three-dimensional structure of proteins from their amino acid sequence. This Special Issue is soliciting articles that address:
- How accurate is structure-based drug design in producing drugs that go on to be approved for clinical use?
- Are there new generalizable approaches/methods that are proving to be more effective?
- What is the effectiveness of using the newly predicted protein structures, i.e., are they accurate enough to supply the critically needed targets and lead to new drugs?
This Special Issue aims to present contemporary research on these topics, which may include original articles covering technical developments, experimental reports on some particular proteins, and theoretical research as well as review papers relating to the topic.
Dr. Michael Liebman
Guest Editor
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Keywords
- protein structural dynamics
- molecular dynamics simulation
- structural drug
- drug safety
- DNA sequence
- predicted protein structures
- protein structure-function relationships
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