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Structural and Computational-Driven Molecule Design in Drug Discovery
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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, molecular docking, virtual screening, QSAR, and in silico ADMET analyses.
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Keywords
- (+)-catechin 3-gallate
- 5-acetamido-2-hydroxy benzoic acid
- ?-keto esters
- ?-sitosterol
- acetylcholinesterase
- AChE/BChE
- ADEMT
- ADME
- ADMET
- ADMET study
- AI-assisted content generation
- AI-limitations
- Alzheimer’s disease
- analgesic
- Antibacterial activity
- antimicrobial
- antioxidant activity
- Antioxidants
- antitumor activity
- artificial intelligence
- BBB
- benzofuran-1,3,4-oxadiazole
- bigel
- bioactive peptides
- biological membrane
- bitter almond
- calanolide A
- Calophyllum inophyllum
- Cancer
- Cell-Penetrating Peptides
- chickpea
- computer-aided drug design
- covalent inhibitors
- COVID-19
- Cu(II) carboxylates
- cyclic peptides
- cytotoxic iridoids
- dehydroquinate dehydratase
- dengue virus
- Desmond
- DFT
- dipole moment
- DNA binding
- docking
- donepezil
- DPP-IV inhibitors
- drug conjugates
- Drug Design
- Drug Discovery
- Drug Repositioning
- Dynamics
- E protein
- EGFR
- encoder–decoder
- enzymatic activity
- explicit membrane model
- Flavonoids
- furan-1,3,4-oxadiazole
- galactosides
- hepatitis B virus
- Hepatitis C virus
- HER2
- hTYR
- hTYRP1
- human acetylcholinesterase
- human beta-secretase 1
- human butyrylcholinesterase
- in silico
- in silico simulation
- in silico studies
- in silico study
- intracellular target
- ischemic stroke
- KEGG
- LasR and LuxS
- ligand-based design
- MD simulations
- melanogenesis
- Melatonin
- mm-pbsa
- molecular docking
- molecular dynamic
- Molecular dynamic simulations
- Molecular Dynamics
- molecular modelling
- MRSA
- MT1 and MT2
- natural bioactive compounds
- Natural Products
- network pharmacology
- Neuro-2a
- Neurodegenerative Diseases
- Neurodegenerative disorders
- Neuroprotection
- novel molecules
- Pd(II) complexes
- penetratin
- pharmacokinetic determinants
- piscean collagen
- Pks13 inhibitor
- protein kinase
- protein–protein interactions
- QSAR
- quantitative estimate of drug-likeness (QED)
- Quorum Sensing
- reinforcement learning
- RING domain
- SAR
- SARS-CoV-2
- SH-SY5Y
- shikimate pathway
- structural biology
- substituted phenylacetic acid
- tamanu oil
- terpenoids
- thema EDItEUR::M Medicine and Nursing
- thema EDItEUR::M Medicine and Nursing::MQ Nursing and ancillary services::MQP Pharmacy / dispensing
- Toxicity
- TRAF6
- transformer
- tuberclosis
- Turkish light source “Turkish DeLight”
- validity
- virtual screening
- X-ray crystallography
- X-ray structure
- Zebrafish
- zinc finger
Links
DOI: 10.3390/books978-3-7258-1013-0Editions