Structural Biology Approach in Drug Discovery
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Medicinal Chemistry".
Deadline for manuscript submissions: closed (31 October 2022) | Viewed by 11098
Special Issue Editor
Interests: structural bioinformatics; molecular simulations; computational drug design; biophysics; artificial intelligence; neural network; machine learning
Special Issue Information
Dear Colleagues,
To date, there are approximately 180,000 biomolecular structures available in the Protein Data Bank, which has substantially enriched our understanding of the physical-chemical interactions among biomolecules in a wide variety of assemblies and oligomeric configurations. Many of these biomolecular structures have facilitated important drug design tasks. It is arguably true that computational approaches are the only promising direction of efficiently navigating the immense drug-like chemical space to find new candidate structures for further investigation. Currently, there are about 1 billion commercially available compounds curated by the UCSF ZINC database, which is impossible to be physically maintained by any single academic laboratory or pharmaceutical company. On the other hand, it cannot be overemphasized that most current computational methods are of an approximate nature, and thus a majority of computationally identified hits are false positives. This Special Issue focuses on recent endeavors to construct novel computational schemes to improve agreement with biophysical assays and evidence from structural biology investigations. Applications involving the design of small chemical molecules, peptides, proteins, and vaccines are all within the scope of this Special Issue.
Prof. Dr. Jung-Hsin Lin
Guest Editor
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Keywords
- drug design
- structural biology
- virtual screening
- target identification
- de novo design
- fragment-based
- protein-ligand interaction
- peptide design
- protein design
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