03402nam 2201105z- 450 991034683940332120210211(CKB)4920000000095246(oapen)https://directory.doabooks.org/handle/20.500.12854/53851(oapen)doab53851(EXLCZ)99492000000009524620202102d2019 |y 0engurmn|---annantxtrdacontentcrdamediacrrdacarrierMolecular Modeling in Drug DesignMDPI - Multidisciplinary Digital Publishing Institute20191 online 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 MoleculesChemistrybicsscadenosineadenosine receptoradenosine receptorsadhesionaggregationall-atom molecular dynamics simulationallosterismAlzheimer's diseaseamyloid fibrilsAR ligandsartificial intelligenceAutoGridbinding affinitybiophenolsboron clustercosolvent molecular dynamicsde novo designdeep learningdensity-based clusteringdockingdrug designdrug discoverydynamic light scatteringenzymatic assaysEphA2-ephrin A1extracellular loopsFimHfragment screeninggrid mapshuman ecto-5?-nucleotidasehyperlipidemiain silico screeninginteraction energyligand bindingligand-protofiber interactionsmechanical stabilitymetadynamicsmethod developmentmolecular dockingmolecular dynamicsmolecular dynamics simulationmolecular modelingmolecular recognitionnatural compoundsneural networksPPI inhibitionprobe energiespromiscuous mechanismproperty predictionprotein protein interactionsprotein-peptide interactionsproteinsquantitative structure-activity relationship (QSAR)quantitative structure-property prediction (QSPR)rational drug designresultant dipole momentscoring functionsolvent effectsqualene synthase (SQS)steered molecular dynamicsstructure-based drug designtarget-focused pharmacophore modelingTraditional Chinese Medicineturbidimetryvirtual screeningChemistryWade Rebeccaauth1292421Salo-Ahen OutiauthBOOK9910346839403321Molecular Modeling in Drug Design3022288UNINA