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

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

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.

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Bibliographic Details
HerausgeberIn:
Almerico, Anna Maria
Sonstige:
Tutone, Marco
Almerico, Anna Maria
Year of Publication:2021
Language:English
Physical Description:1 electronic resource (387 p.)
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id 993546325804498
ctrlnum (CKB)5400000000044385
(oapen)https://directory.doabooks.org/handle/20.500.12854/76258
(EXLCZ)995400000000044385
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spelling Tutone, Marco edt
Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics
Computational Approaches
Basel, Switzerland MDPI - Multidisciplinary Digital Publishing Institute 2021
1 electronic resource (387 p.)
text txt rdacontent
computer c rdamedia
online resource cr rdacarrier
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.
English
Research & information: general bicssc
Chemistry bicssc
3D-QSAR
pharmacophore modeling
ligand-based model
HDACs
isoform-selective histone deacetylase inhibitors
aminophenylbenzamide
hERG toxicity
drug discovery
fingerprints
machine learning
deep learning
gene expression signature
drug repositioning approaches
RNA expression regulation
high-throughput virtual screening
dual-target lead discovery
neurodegenerative disorders
Alzheimer's disease
dual mode of action
multi-modal
nicotinic acetylcholine receptor
acetylcholinesterase
molecular docking
methotrexate
drug resistance
human dihydrofolate reductase
virtual screening
molecular dynamics simulation.
epitope binning
epitope mapping
epitope prediction
antibody:antigen interactions
protein docking
glycoprotein D (gD)
herpes simplex virus fusion proteins
Src inhibitors
pharmacophore model
molecular dynamics simulations
in silico
COX-2 inhibitors
molecular modeling
sodium-glucose co-transporters 2
FimH
uropathogenic bacteria
urinary tract infections
diabetes
drug-resistance mutations
HIV-2 protease
structural characterization
induced structural deformations
SARS-CoV-2
COVID-19
multiprotein inhibiting natural compounds
MD simulation
3CL-Pro
antivirals
docking simulations
drug repurposing
consensus models
binding space
isomeric space
MRP4
SNPs
variants
protein threading modeling
molecular dynamics
binding site
hTSPO
PK11195
cholesterol
homology modeling
molecular dynamics (MD) simulation
carbon nanotubes
Stone-Wales defects
haeckelite defects
doxorubicin encapsulation
drug delivery system
binding free energies
noncovalent interactions
main protease
mutants
inhibitors
PF-00835231
Mycobacterium tuberculosis
tuberculosis
proteasome
natural compounds
multiscale
multitargeting
polypharmacology
computational biology
drug repositioning
structural bioinformatics
proteomic signature
skin aging
oxidative stress
aging progression mechanism
genome-wide genetic and epigenetic network (GWGEN)
systems medicine design
multiple-molecule drug
immunoproteasome
non-covalent inhibitors
MD binding
metadynamics
induced-fit docking
3-0365-2779-6
3-0365-2778-8
Almerico, Anna Maria edt
Tutone, Marco oth
Almerico, Anna Maria oth
language English
format eBook
author2 Almerico, Anna Maria
Tutone, Marco
Almerico, Anna Maria
author_facet Almerico, Anna Maria
Tutone, Marco
Almerico, Anna Maria
author2_variant m t mt
a m a am ama
author2_role HerausgeberIn
Sonstige
Sonstige
title Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics
spellingShingle Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics
title_full Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics
title_fullStr Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics
title_full_unstemmed Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics
title_auth Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics
title_alt Computational Approaches
title_new Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics
title_sort computational approaches: drug discovery and design in medicinal chemistry and bioinformatics
publisher MDPI - Multidisciplinary Digital Publishing Institute
publishDate 2021
physical 1 electronic resource (387 p.)
isbn 3-0365-2779-6
3-0365-2778-8
illustrated Not Illustrated
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is_hierarchy_title Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics
author2_original_writing_str_mv noLinkedField
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