03329nam 2201069z- 450 991034683940332120231214133435.0(CKB)4920000000095246(oapen)https://directory.doabooks.org/handle/20.500.12854/53851(EXLCZ)99492000000009524620202102d2019 |y 0engurmn|---annantxtrdacontentcrdamediacrrdacarrierMolecular Modeling in Drug DesignMDPI - Multidisciplinary Digital Publishing Institute20191 electronic resource (220 p.)3-03897-614-8 This book is a printed edition of the Special Issue Molecular Modeling in Drug Design that was published in Moleculesmetadynamicsnatural compoundsvirtual screeningprobe energiesmolecular dynamics simulationhuman ecto-5?-nucleotidaseneural networksquantitative structure-activity relationship (QSAR)artificial intelligenceallosterismin silico screeningdrug discoveryamyloid fibrilsmechanical stabilityadenosine receptorsadenosine receptorligand bindingpromiscuous mechanismAutoGriddynamic light scatteringresultant dipole momentdensity-based clusteringAlzheimer’s diseasedrug designbiophenolsenzymatic assaysall-atom molecular dynamics simulationfragment screeningadenosinedockingmolecular dockingcosolvent molecular dynamicsturbidimetrysqualene synthase (SQS)molecular recognitionprotein-peptide interactionsextracellular loopsFimHbinding affinityrational drug designde novo designhyperlipidemiaAR ligandsaggregationproperty predictionPPI inhibitiondeep learningproteinsquantitative structure-property prediction (QSPR)protein protein interactionsboron clustertarget-focused pharmacophore modelingligand–protofiber interactionsstructure-based drug designscoring functiongrid mapssolvent effectadhesionmolecular dynamicsTraditional Chinese Medicinesteered molecular dynamicsinteraction energyEphA2-ephrin A1molecular modelingmethod developmentWade Rebeccaauth1292421Salo-Ahen OutiauthBOOK9910346839403321Molecular Modeling in Drug Design3022288UNINA