Recent Developments on Protein–Ligand Interactions: From Structure, Function to Applications 2.0
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Biochemistry".
Deadline for manuscript submissions: closed (15 March 2024) | Viewed by 5926
Special Issue Editor
Interests: structural bioinformatics; bioinformatics; next-generation sequence; drug design; deep learning
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Protein–ligand interactions play a fundamental role in most major biological functions, but also in drug discovery. With the increasing structural information of proteins and protein–ligand complexes, molecular modeling, molecular dynamics, and chemoinformatics approaches are often required for the efficient analysis of a large number of such complexes and to provide insights. Similarly, numerous computational approaches have been developed to characterize and use the knowledge of such interactions, which can lead to drug candidates. For instance, one main application is to identify tractable chemical start-points that non-covalently modulate the activity of a biological molecule. This new information brings questions that affect chemistry, biology, and even pose specific computer problems. Papers related to any aspect of protein–ligand analysis and/or prediction using computational approaches, as well as new developments dedicated to these tasks, will be considered for this Special Issue.
Prof. Dr. Alexandre G. de Brevern
Guest Editor
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Keywords
- protein–ligand analysis
- protein–ligand interaction fingerprints
- structure protein–ligand interaction relationships
- structure–activity relationships
- molecular modeling
- molecular dynamics
- chemogenomics
- chemical biology
- drug discovery and design
- fragment-based lead discovery
- 2D interaction maps
- 3D activity
- hotspots
- pharmacophore
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