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Structural and Computational-Driven Molecule Design in Drug Discovery

This Special Issue aimed to provide deep mechanistic insights into strategies in structural dynamics studies and computational methods. The areas of research included but were not limited to the following: structural dynamics studies, computer-aided drug designs, molecular dynamic simulations, molec...

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Format: Online
Language:English
Published: MDPI - Multidisciplinary Digital Publishing Institute 2024
Subjects:
SARS-CoV-2
COVID-19
drug repositioning
in silico studies
E protein
furan-1,3,4-oxadiazole
hTYR
hTYRP1
melanogenesis
molecular docking
MD simulations
substituted phenylacetic acid
Cu(II) carboxylates
DNA binding
enzymatic activity
antioxidant activity
bitter almond
EGFR
HER2
ADEMT
molecular dynamic
MM-PBSA
Pd(II) complexes
X-ray structure
antibacterial activity
antitumor activity
in silico study
benzofuran-1,3,4-oxadiazole
tuberclosis
Pks13 inhibitor
ADMET study
SAR
artificial intelligence
drug discovery
AI-assisted content generation
AI-limitations
galactosides
dengue virus
antimicrobial
dynamics
ADMET
chickpea
bioactive peptides
DPP-IV inhibitors
in silico
MRSA
shikimate pathway
dehydroquinate dehydratase
virtual screening
molecular dynamics
computer-aided drug design
AChE/BChE
Alzheimer’s disease
neurodegenerative disorders
antioxidants
donepezil
melatonin
neuroprotection
SH-SY5Y
Neuro-2a
BBB
MT1 and MT2
molecular dynamic simulations
acetylcholinesterase
zebrafish
hepatitis B virus
hepatitis C virus
(+)-catechin 3-gallate
?-sitosterol
KEGG
protein–protein interactions
cell-penetrating peptides
drug conjugates
biological membrane
penetratin
cyclic peptides
explicit membrane model
intracellular target
Desmond
in silico simulation
protein kinase
cancer
neurodegenerative diseases
covalent inhibitors
?-keto esters
DFT
docking
LasR and LuxS
quorum sensing
natural bioactive compounds
natural products
network pharmacology
ischemic stroke
flavonoids
terpenoids
analgesic
5-acetamido-2-hydroxy benzoic acid
ADME
toxicity
TRAF6
zinc finger
RING domain
X-ray crystallography
structural biology
Turkish light source “Turkish DeLight”
molecular modelling
pharmacokinetic determinants
human acetylcholinesterase
human butyrylcholinesterase
human beta-secretase 1
cytotoxic iridoids
dipole moment
QSAR
ligand-based design
bigel
Calophyllum inophyllum
calanolide A
piscean collagen
tamanu oil
drug design
novel molecules
encoder–decoder
transformer
quantitative estimate of drug-likeness (QED)
validity
reinforcement learning
thema EDItEUR::M Medicine and Nursing
thema EDItEUR::M Medicine and Nursing::MQ Nursing and ancillary services::MQP Pharmacy / dispensing
Online Access:ONIX_20240704_9783725810147_8
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