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Recent Developments on Protein–Ligand Interactions
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Protein–ligand interactions play a fundamental role in most major biological functions. The number and diversity of small molecules that interact with proteins, whether naturally or not, can quickly become overwhelming. They are as essential as amino acids, nucleic acids or membrane lipids, enabling a large number of essential functions. One need only think of carbohydrates or even just ATP to be certain. They are also essential in drug discovery. With the increasing structural information of proteins and protein–ligand complexes, molecular modelling, 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. "Recent Developments on Protein–Ligand Interactions: From Structure, Function to Applications" was dedicated to the different aspect of protein–ligand analysis and/or prediction using computational approaches, as well as new developments dedicated to these tasks. It will interest both specialists and non-specialists, as the presented studies cover a very large spectra in terms of methodologies and applications. It underlined the variety of scientific area linked to these questions, i.e., chemistry, biology, physics, informatics, bioinformatics, structural bioinformatics and chemoinformatics.
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Keywords
- 2D interaction maps
- 3D-patterns
- acetylcholinesterase
- amino acid conjugation
- amino-X
- benzamide
- Biochemistry
- biolayer interferometry
- Biology, Life Sciences
- bioremediation
- biphenyl-conjugated bromotyrosine
- calcium ions
- caspase inhibition
- chemical communication
- click reaction
- Clustering
- computational analysis of protein-glycosaminoglycan interactions
- conserved patterns
- dataset
- docking and scoring
- drug discovery and design
- epigenetics
- flavoprotein
- fluorescence polarization
- folate
- folate receptor
- fragment-based docking
- galectin-1
- glycosaminoglycans
- gulopyranosides
- High Energy Molecules
- HMX
- IC50
- immune checkpoint inhibitors
- in silico docking
- in silico simulation
- Insects
- lepidopterous
- ligand-binding assays
- macrocyclization
- Mathematics & science
- molecular conformational sampling
- molecular docking
- Molecular Dynamics
- molecular dynamics (MD) simulation
- molecular modeling
- Monte Carlo sampling
- N-phenyl-1-naphthylamine
- nitroreductase
- NMR fragment-based screening
- odorant-binding protein
- organophosphorus
- PD-1/PD-L1
- peptide conjugation
- Pesticides
- pharmacophore
- pharmacophore mapping
- pheromone
- phospholipase C gamma 1
- pimaricin thioesterase
- pre-reaction state
- procollagen C-proteinase enhancer-1
- protein design
- protein-ligand binding free energy
- protein-ligand complexes
- protein-RNA interaction
- protein-substrate interaction
- protein–ligand analysis
- protein–ligand interactions
- Reference, information & interdisciplinary subjects
- refinement
- Research & information: general
- Resistance
- RRM domain inhibitor
- secretoglobin
- selective
- similarity
- SLP76
- structural alignment
- structure–activity relationships
- substrate specificity
- TDP-43
- virtual screening
Links
DOI: 10.3390/books978-3-0365-3393-3Editions