Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics

doi:10.3390/books978-3-0365-2778-9

dc.contributor.editor	Tutone, Marco
dc.contributor.editor	Almerico, Anna Maria
dc.date.accessioned	2022-01-11T13:22:21Z
dc.date.available	2022-01-11T13:22:21Z
dc.date.issued	2021
dc.identifier	ONIX_20220111_9783036527796_1002
dc.identifier.uri	https://directory.doabooks.org/handle/20.500.12854/76258
dc.description.abstract	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.
dc.language	English
dc.subject.classification	thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general	en_US
dc.subject.classification	thema EDItEUR::P Mathematics and Science::PN Chemistry	en_US
dc.subject.other	3D-QSAR
dc.subject.other	pharmacophore modeling
dc.subject.other	ligand-based model
dc.subject.other	HDACs
dc.subject.other	isoform-selective histone deacetylase inhibitors
dc.subject.other	aminophenylbenzamide
dc.subject.other	hERG toxicity
dc.subject.other	drug discovery
dc.subject.other	fingerprints
dc.subject.other	machine learning
dc.subject.other	deep learning
dc.subject.other	gene expression signature
dc.subject.other	drug repositioning approaches
dc.subject.other	RNA expression regulation
dc.subject.other	high-throughput virtual screening
dc.subject.other	dual-target lead discovery
dc.subject.other	neurodegenerative disorders
dc.subject.other	Alzheimer’s disease
dc.subject.other	dual mode of action
dc.subject.other	multi-modal
dc.subject.other	nicotinic acetylcholine receptor
dc.subject.other	acetylcholinesterase
dc.subject.other	molecular docking
dc.subject.other	methotrexate
dc.subject.other	drug resistance
dc.subject.other	human dihydrofolate reductase
dc.subject.other	virtual screening
dc.subject.other	molecular dynamics simulation.
dc.subject.other	epitope binning
dc.subject.other	epitope mapping
dc.subject.other	epitope prediction
dc.subject.other	antibody:antigen interactions
dc.subject.other	protein docking
dc.subject.other	glycoprotein D (gD)
dc.subject.other	herpes simplex virus fusion proteins
dc.subject.other	Src inhibitors
dc.subject.other	pharmacophore model
dc.subject.other	molecular dynamics simulations
dc.subject.other	in silico
dc.subject.other	COX-2 inhibitors
dc.subject.other	molecular modeling
dc.subject.other	sodium–glucose co-transporters 2
dc.subject.other	FimH
dc.subject.other	uropathogenic bacteria
dc.subject.other	urinary tract infections
dc.subject.other	diabetes
dc.subject.other	drug-resistance mutations
dc.subject.other	HIV-2 protease
dc.subject.other	structural characterization
dc.subject.other	induced structural deformations
dc.subject.other	SARS-CoV-2
dc.subject.other	COVID-19
dc.subject.other	multiprotein inhibiting natural compounds
dc.subject.other	MD simulation
dc.subject.other	3CL-Pro
dc.subject.other	antivirals
dc.subject.other	docking simulations
dc.subject.other	drug repurposing
dc.subject.other	consensus models
dc.subject.other	binding space
dc.subject.other	isomeric space
dc.subject.other	MRP4
dc.subject.other	SNPs
dc.subject.other	variants
dc.subject.other	protein threading modeling
dc.subject.other	molecular dynamics
dc.subject.other	binding site
dc.subject.other	hTSPO
dc.subject.other	PK11195
dc.subject.other	cholesterol
dc.subject.other	homology modeling
dc.subject.other	molecular dynamics (MD) simulation
dc.subject.other	carbon nanotubes
dc.subject.other	Stone–Wales defects
dc.subject.other	haeckelite defects
dc.subject.other	doxorubicin encapsulation
dc.subject.other	drug delivery system
dc.subject.other	binding free energies
dc.subject.other	noncovalent interactions
dc.subject.other	main protease
dc.subject.other	mutants
dc.subject.other	inhibitors
dc.subject.other	PF-00835231
dc.subject.other	Mycobacterium tuberculosis
dc.subject.other	tuberculosis
dc.subject.other	proteasome
dc.subject.other	natural compounds
dc.subject.other	multiscale
dc.subject.other	multitargeting
dc.subject.other	polypharmacology
dc.subject.other	computational biology
dc.subject.other	drug repositioning
dc.subject.other	structural bioinformatics
dc.subject.other	proteomic signature
dc.subject.other	skin aging
dc.subject.other	oxidative stress
dc.subject.other	aging progression mechanism
dc.subject.other	genome-wide genetic and epigenetic network (GWGEN)
dc.subject.other	systems medicine design
dc.subject.other	multiple-molecule drug
dc.subject.other	immunoproteasome
dc.subject.other	non-covalent inhibitors
dc.subject.other	MD binding
dc.subject.other	metadynamics
dc.subject.other	induced-fit docking
dc.subject.other	n/a
dc.title	Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics
dc.type	book
oapen.identifier.doi	10.3390/books978-3-0365-2778-9
oapen.relation.isPublishedBy	46cabcaa-dd94-4bfe-87b4-55023c1b36d0
oapen.relation.isbn	9783036527796
oapen.relation.isbn	9783036527789
oapen.pages	387
oapen.place.publication	Basel, Switzerland

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