Protein-Ligand Structure Discovery
A special issue of Biomolecules (ISSN 2218-273X). This special issue belongs to the section "Molecular Structure and Dynamics".
Deadline for manuscript submissions: closed (15 November 2019)
Special Issue Editor
Special Issue Information
Dear Colleagues,
The “one drug, one target” paradigm has been the focus of drug discovery for decades now. Knowledge of the structure of the macromolecular targets has enhanced our understanding of ligand–receptor complexes, pertaining, in particular, to G protein coupled receptors, ion channels, and nuclear receptors. However, small molecules can act at multiple biomolecular targets, which have been positively directed toward drug repurposing enterprises. Because the distribution of families targeted by drugs is rather limited, expanding the target space to protein–protein interactions has seen a renaissance in recent years. The latter offer an enriched perspective to disease pathways, disease genes, and improved biomarkers. None of these approaches would have been as fruitful, had it not been for fast computing and macromolecular structure availability.
In this Special Issue, we will consider computational advances made toward ligand–protein and protein–protein recognition. Publications on the following topics are welcome:
Molecular recognition
Structure-guided drug discovery
Protein–protein complex prediction
Protein–protein druggability
Macromolecular structure-driven hit/lead identification
Algorithms expediting drug discovery
Prof. Maria Kontoyianni
Guest Editor
Manuscript Submission Information
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