05335nam 2201645z- 450 991055751940332120231214133228.0(CKB)5400000000044385(oapen)https://directory.doabooks.org/handle/20.500.12854/76258(EXLCZ)99540000000004438520202201d2021 |y 0engurmn|---annantxtrdacontentcrdamediacrrdacarrierComputational Approaches: Drug Discovery and Design in Medicinal Chemistry and BioinformaticsBasel, SwitzerlandMDPI - Multidisciplinary Digital Publishing Institute20211 electronic resource (387 p.)3-0365-2779-6 3-0365-2778-8 This book is a collection of original research articles in the field of computer-aided drug design. It reports the use of current and validated computational approaches applied to drug discovery as well as the development of new computational tools to identify new and more potent drugs.Computational ApproachesResearch & information: generalbicsscChemistrybicssc3D-QSARpharmacophore modelingligand-based modelHDACsisoform-selective histone deacetylase inhibitorsaminophenylbenzamidehERG toxicitydrug discoveryfingerprintsmachine learningdeep learninggene expression signaturedrug repositioning approachesRNA expression regulationhigh-throughput virtual screeningdual-target lead discoveryneurodegenerative disordersAlzheimer's diseasedual mode of actionmulti-modalnicotinic acetylcholine receptoracetylcholinesterasemolecular dockingmethotrexatedrug resistancehuman dihydrofolate reductasevirtual screeningmolecular dynamics simulation.epitope binningepitope mappingepitope predictionantibody:antigen interactionsprotein dockingglycoprotein D (gD)herpes simplex virus fusion proteinsSrc inhibitorspharmacophore modelmolecular dynamics simulationsin silicoCOX-2 inhibitorsmolecular modelingsodium-glucose co-transporters 2FimHuropathogenic bacteriaurinary tract infectionsdiabetesdrug-resistance mutationsHIV-2 proteasestructural characterizationinduced structural deformationsSARS-CoV-2COVID-19multiprotein inhibiting natural compoundsMD simulation3CL-Proantiviralsdocking simulationsdrug repurposingconsensus modelsbinding spaceisomeric spaceMRP4SNPsvariantsprotein threading modelingmolecular dynamicsbinding sitehTSPOPK11195cholesterolhomology modelingmolecular dynamics (MD) simulationcarbon nanotubesStone-Wales defectshaeckelite defectsdoxorubicin encapsulationdrug delivery systembinding free energiesnoncovalent interactionsmain proteasemutantsinhibitorsPF-00835231Mycobacterium tuberculosistuberculosisproteasomenatural compoundsmultiscalemultitargetingpolypharmacologycomputational biologydrug repositioningstructural bioinformaticsproteomic signatureskin agingoxidative stressaging progression mechanismgenome-wide genetic and epigenetic network (GWGEN)systems medicine designmultiple-molecule drugimmunoproteasomenon-covalent inhibitorsMD bindingmetadynamicsinduced-fit dockingResearch & information: generalChemistryTutone Marcoedt1289238Almerico Anna MariaedtTutone MarcoothAlmerico Anna MariaothBOOK9910557519403321Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics3021125UNINA