05648nam 2201345z- 450 991056646270332120220506(CKB)5680000000037754(oapen)https://directory.doabooks.org/handle/20.500.12854/81069(oapen)doab81069(EXLCZ)99568000000003775420202205d2022 |y 0engurmn|---annantxtrdacontentcrdamediacrrdacarrierRecent Developments on Protein-Ligand InteractionsFrom Structure, Function to ApplicationsBaselMDPI - Multidisciplinary Digital Publishing Institute20221 online resource (282 p.)3-0365-3394-X 3-0365-3393-1 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.Recent Developments on Protein–Ligand Interactions Recent Developments on Protein–Ligand Interactions BiochemistrybicsscBiology, life sciencesbicsscResearch & information: generalbicssc2D interaction maps3D-patternsacetylcholinesteraseamino acid conjugationamino-Xbenzamidebiolayer interferometrybioremediationbiphenyl-conjugated bromotyrosinecalcium ionscaspase inhibitionchemical communicationclick reactionclusteringcomputational analysis of protein-glycosaminoglycan interactionsconserved patternsdatasetdocking and scoringdrug discovery and designepigeneticsflavoproteinfluorescence polarizationfolatefolate receptorfragment-based dockinggalectin-1glycosaminoglycansgulopyranosidesHigh Energy MoleculesHMXIC50immune checkpoint inhibitorsin silico dockingin silico simulationinsectslepidopterousligand-binding assaysmacrocyclizationmolecular conformational samplingmolecular dockingmolecular dynamicsmolecular dynamics (MD) simulationmolecular modelingMonte Carlo samplingN-phenyl-1-naphthylaminenitroreductaseNMR fragment-based screeningodorant-binding proteinorganophosphorusPD-1/PD-L1peptide conjugationpesticidespharmacophorepharmacophore mappingpheromonephospholipase C gamma 1pimaricin thioesterasepre-reaction stateprocollagen C-proteinase enhancer-1protein designprotein-ligand analysisprotein-ligand binding free energyprotein-ligand complexesprotein-ligand interactionsprotein-RNA interactionprotein-substrate interactionrefinementresistanceRRM domain inhibitorsecretoglobinselectivesimilaritySLP76structural alignmentstructure-activity relationshipssubstrate specificityTDP-43virtual screeningBiochemistryBiology, life sciencesResearch & information: generalde Brevern Alexandre Gedt1280960de Brevern Alexandre GothBOOK9910566462703321Recent Developments on Protein-Ligand Interactions4422380UNINA