05372nam 2201669z- 450 991055751940332120220111(CKB)5400000000044385(oapen)https://directory.doabooks.org/handle/20.500.12854/76258(oapen)doab76258(EXLCZ)99540000000004438520202201d2021 |y 0engurmn|---annantxtrdacontentcrdamediacrrdacarrierComputational Approaches: Drug Discovery and Design in Medicinal Chemistry and BioinformaticsBasel, SwitzerlandMDPI - Multidisciplinary Digital Publishing Institute20211 online 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 ApproachesChemistrybicsscResearch & information: generalbicssc3CL-Pro3D-QSARacetylcholinesteraseaging progression mechanismAlzheimer's diseaseaminophenylbenzamideantibody:antigen interactionsantiviralsbinding free energiesbinding sitebinding spacecarbon nanotubescholesterolcomputational biologyconsensus modelsCOVID-19COX-2 inhibitorsdeep learningdiabetesdocking simulationsdoxorubicin encapsulationdrug delivery systemdrug discoverydrug repositioningdrug repositioning approachesdrug repurposingdrug resistancedrug-resistance mutationsdual mode of actiondual-target lead discoveryepitope binningepitope mappingepitope predictionFimHfingerprintsgene expression signaturegenome-wide genetic and epigenetic network (GWGEN)glycoprotein D (gD)haeckelite defectsHDACshERG toxicityherpes simplex virus fusion proteinshigh-throughput virtual screeningHIV-2 proteasehomology modelinghTSPOhuman dihydrofolate reductaseimmunoproteasomein silicoinduced structural deformationsinduced-fit dockinginhibitorsisoform-selective histone deacetylase inhibitorsisomeric spaceligand-based modelmachine learningmain proteaseMD bindingMD simulationmetadynamicsmethotrexatemolecular dockingmolecular dynamicsmolecular dynamics (MD) simulationmolecular dynamics simulation.molecular dynamics simulationsmolecular modelingMRP4multi-modalmultiple-molecule drugmultiprotein inhibiting natural compoundsmultiscalemultitargetingmutantsMycobacterium tuberculosisn/anatural compoundsneurodegenerative disordersnicotinic acetylcholine receptornon-covalent inhibitorsnoncovalent interactionsoxidative stressPF-00835231pharmacophore modelpharmacophore modelingPK11195polypharmacologyproteasomeprotein dockingprotein threading modelingproteomic signatureRNA expression regulationSARS-CoV-2skin agingSNPssodium-glucose co-transporters 2Src inhibitorsStone-Wales defectsstructural bioinformaticsstructural characterizationsystems medicine designtuberculosisurinary tract infectionsuropathogenic bacteriavariantsvirtual screeningChemistryResearch & information: generalTutone Marcoedt1289238Almerico Anna MariaedtTutone MarcoothAlmerico Anna MariaothBOOK9910557519403321Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics3021125UNINA