TY - BOOK ID - 134098455 TI - Recent Developments on Protein–Ligand Interactions : From Structure, Function to Applications PY - 2022 PB - Basel MDPI - Multidisciplinary Digital Publishing Institute DB - UniCat KW - Research & information: general KW - Biology, life sciences KW - Biochemistry KW - pimaricin thioesterase KW - protein-substrate interaction KW - macrocyclization KW - molecular dynamics (MD) simulation KW - pre-reaction state KW - folate KW - folate receptor KW - peptide conjugation KW - click reaction KW - biolayer interferometry KW - acetylcholinesterase KW - resistance KW - organophosphorus KW - pesticides KW - molecular modeling KW - lepidopterous KW - insects KW - conserved patterns KW - similarity KW - 3D-patterns KW - epigenetics KW - protein-RNA interaction KW - RRM domain inhibitor KW - NMR fragment-based screening KW - TDP-43 KW - galectin-1 KW - gulopyranosides KW - fluorescence polarization KW - benzamide KW - selective KW - phospholipase C gamma 1 KW - SLP76 KW - virtual screening KW - pharmacophore mapping KW - molecular docking KW - molecular dynamics KW - caspase inhibition KW - protein-ligand binding free energy KW - Monte Carlo sampling KW - docking and scoring KW - molecular conformational sampling KW - procollagen C-proteinase enhancer-1 KW - glycosaminoglycans KW - computational analysis of protein-glycosaminoglycan interactions KW - calcium ions KW - fragment-based docking KW - protein–ligand analysis KW - drug discovery and design KW - structure–activity relationships KW - bioremediation KW - High Energy Molecules KW - HMX KW - protein design KW - nitroreductase KW - flavoprotein KW - substrate specificity KW - pharmacophore KW - secretoglobin KW - odorant-binding protein KW - chemical communication KW - pheromone KW - N-phenyl-1-naphthylamine KW - in silico docking KW - protein–ligand interactions KW - 2D interaction maps KW - ligand-binding assays KW - protein-ligand complexes KW - dataset KW - clustering KW - structural alignment KW - refinement KW - PD-1/PD-L1 KW - immune checkpoint inhibitors KW - biphenyl-conjugated bromotyrosine KW - amino acid conjugation KW - amino-X KW - in silico simulation KW - IC50 UR - https://www.unicat.be/uniCat?func=search&query=sysid:134098455 AB - 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. ER -