In Silico Approaches in Drug Design

doi:10.3390/books978-3-0365-5383-2

dc.contributor.editor	Santos-Filho, Osvaldo
dc.date.accessioned	2022-11-17T16:26:34Z
dc.date.available	2022-11-17T16:26:34Z
dc.date.issued	2022
dc.identifier	ONIX_20221117_9783036553832_80
dc.identifier.uri	https://directory.doabooks.org/handle/20.500.12854/93823
dc.description.abstract	This reprint is a collection of 31 original papers and four reviews, published from 2021 to 2022, focused on the application of a wide range of computational tools in medicinal chemistry projects: from molecular docking to artificial intelligence approaches. Applications of in silico tools are crucial in the early stages of drug design, such as planning more efficient and economic synthetic routes for chemical administration, screening of huge databases, as well as proposing hypotheses for probable mechanisms of action of drugs in macromolecular targets. Such endeavors are extremely complex and require the usage of modern and sophisticated approaches, such as artificial intelligence, data mining, computational molecular simulations through classical mechanics and quantum mechanics, molecular docking, chemoinformatics, applied mathematics, and biostatistics.
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	T-type calcium channel blocker
dc.subject.other	homology modeling
dc.subject.other	computer-aid drug design
dc.subject.other	virtual drug screening
dc.subject.other	L-type calcium channel
dc.subject.other	mTOR kinase
dc.subject.other	marine natural products
dc.subject.other	ATP-competitive inhibitors
dc.subject.other	structure-based pharmacophore modeling
dc.subject.other	virtual screening
dc.subject.other	molecular docking
dc.subject.other	molecular dynamics simulations
dc.subject.other	binding free energy
dc.subject.other	in silico ADMET
dc.subject.other	α-Glucosidase
dc.subject.other	QSAR modeling
dc.subject.other	ADMET profiling
dc.subject.other	cervical cancer management
dc.subject.other	computer-aided drug design
dc.subject.other	E6 inhibitors
dc.subject.other	in silico studies
dc.subject.other	human papillomavirus
dc.subject.other	manifold learning
dc.subject.other	machine learning
dc.subject.other	rdkit
dc.subject.other	embeddings
dc.subject.other	Tox21
dc.subject.other	principal component analysis
dc.subject.other	autoencoder
dc.subject.other	skin sensitization
dc.subject.other	toxicity prediction
dc.subject.other	in silico prediction
dc.subject.other	random forest
dc.subject.other	conformal prediction
dc.subject.other	bioactivity descriptors
dc.subject.other	SARS coronavirus
dc.subject.other	SARS-CoV-2 main protease
dc.subject.other	structure-based virtual screening
dc.subject.other	molecular dynamic simulation
dc.subject.other	hit identification
dc.subject.other	Alzheimer’s disease
dc.subject.other	multitarget
dc.subject.other	natural-like compounds
dc.subject.other	library of integrated network-based cellular signatures (LINCS)
dc.subject.other	longevity
dc.subject.other	gene regulating effects
dc.subject.other	gene descriptors
dc.subject.other	molecular fingerprints
dc.subject.other	deep neural network
dc.subject.other	drug repurposing
dc.subject.other	Variola virus
dc.subject.other	thymidylate kinase
dc.subject.other	smallpox
dc.subject.other	docking
dc.subject.other	molecular dynamics
dc.subject.other	molecular modeling
dc.subject.other	permeability
dc.subject.other	membrane disruption
dc.subject.other	membrane proteins
dc.subject.other	drugs
dc.subject.other	antimicrobial peptides
dc.subject.other	Ras
dc.subject.other	RasGRF1
dc.subject.other	hydrogen-bond surrogate
dc.subject.other	computational residue scanning
dc.subject.other	MM-GBSA
dc.subject.other	protein–protein interaction
dc.subject.other	ERK signalling
dc.subject.other	cocaine addiction
dc.subject.other	intellectual disability (ID)
dc.subject.other	autism spectrum disorder (ASD)
dc.subject.other	gated recurrent unit
dc.subject.other	recurrent neural network
dc.subject.other	transfer learning
dc.subject.other	caspase-6
dc.subject.other	inhibitor
dc.subject.other	molecular design
dc.subject.other	computational drug design
dc.subject.other	deep learning
dc.subject.other	multiscale
dc.subject.other	polypharmacology
dc.subject.other	Mycobacterium tuberculosis
dc.subject.other	mycolic acid methyltransferases
dc.subject.other	fragment-based ligand discovery
dc.subject.other	binding energies
dc.subject.other	molecular modelling
dc.subject.other	heat shock protein
dc.subject.other	HSP70
dc.subject.other	nucleotide-binding domain
dc.subject.other	piperlongumine
dc.subject.other	fluorescence spectroscopy
dc.subject.other	circular dichroism
dc.subject.other	molecular mechanics Poisson–Boltzmann surface area
dc.subject.other	Parkinson’s disease
dc.subject.other	catechol-O-methyltransferase
dc.subject.other	inhibitors
dc.subject.other	bioinformatics
dc.subject.other	pharmacophore modeling
dc.subject.other	cytotoxicity
dc.subject.other	computational drug discovery
dc.subject.other	chemical space
dc.subject.other	parallelization
dc.subject.other	high-performance computers and accelerators
dc.subject.other	sulfonamides
dc.subject.other	arylsulfonamide
dc.subject.other	anticancer compounds
dc.subject.other	telomerase inhibitors
dc.subject.other	structure-based drug design
dc.subject.other	computer drug design
dc.subject.other	MolAr
dc.subject.other	DNA intercalating agents
dc.subject.other	SARS-CoV-2
dc.subject.other	main protease, Mpro
dc.subject.other	docking benchmark
dc.subject.other	non-steroidal anti-inflammatory drugs
dc.subject.other	drug discovery
dc.subject.other	lipoxygenase
dc.subject.other	cyclooxygenase
dc.subject.other	Hsp90
dc.subject.other	cancer
dc.subject.other	QSAR
dc.subject.other	pharmacophores
dc.subject.other	in-silico drug design
dc.subject.other	AlphaFold
dc.subject.other	anti-CRISPR proteins
dc.subject.other	prokaryotic defence mechanisms
dc.subject.other	bacteriophages
dc.subject.other	structural biology
dc.subject.other	protein drug
dc.subject.other	Merkel cell polyomavirus
dc.subject.other	Merkel cell carcinomas
dc.subject.other	drug design
dc.subject.other	ADMET
dc.subject.other	MD simulation
dc.subject.other	antimicrobial peptide database
dc.subject.other	antiviral peptides
dc.subject.other	database filtering technology
dc.subject.other	Ebola virus
dc.subject.other	peptide design
dc.subject.other	G-quadruplex DNA
dc.subject.other	TERRA
dc.subject.other	mass spectrometry
dc.subject.other	biological assays
dc.subject.other	mangrove natural products
dc.subject.other	KRASG12C
dc.subject.other	ligand-based pharmacophore modeling
dc.subject.other	computational biology
dc.subject.other	RVFV
dc.subject.other	RdRp
dc.subject.other	structural modeling
dc.subject.other	GlyT1
dc.subject.other	schizophrenia
dc.subject.other	DAT
dc.subject.other	MD
dc.subject.other	chagas
dc.subject.other	leishmaniasis
dc.subject.other	naphthoquinones
dc.subject.other	antiprotozoal evaluation
dc.subject.other	ADME
dc.subject.other	COVID-19
dc.subject.other	NSP3
dc.subject.other	TCM
dc.subject.other	MD simulations
dc.subject.other	mutagenesis
dc.subject.other	artificial intelligence
dc.subject.other	biased signaling
dc.subject.other	G protein-coupled receptor
dc.subject.other	immunology
dc.subject.other	flavonoids
dc.subject.other	IDO1
dc.subject.other	free energy
dc.title	In Silico Approaches in Drug Design
dc.type	book
oapen.identifier.doi	10.3390/books978-3-0365-5383-2
oapen.relation.isPublishedBy	46cabcaa-dd94-4bfe-87b4-55023c1b36d0
oapen.relation.isbn	9783036553832
oapen.relation.isbn	9783036553849
oapen.pages	754
oapen.place.publication	Basel

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