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Structural and Computational-Driven Molecule Design in Drug Discovery
Materialtyp:
ArtikelUtgivningsinformation: MDPI - Multidisciplinary Digital Publishing Institute 2024Beskrivning: 1 electronic resource (468 p.)Innehållstyp: - text
- computer
- online resource
- 9783725810130
- 9783725810147
- Medicine
- Nursing and ancillary services
- Pharmacy / dispensing
- (+)-catechin 3-gallate
- 4-oxadiazole
- 5-acetamido-2-hydroxy benzoic acid
- ?-keto esters
- ?-sitosterol
- AChE
- ADEMT
- ADME
- ADMET
- ADMET study
- AI-assisted content generation
- AI-limitations
- Alzheimer's disease
- BBB
- BChE
- COVID-19
- Calophyllum inophyllum
- Cu(II) carboxylates
- DFT
- DNA binding
- DPP-IV inhibitors
- Desmond
- E protein
- EGFR
- HER2
- KEGG
- LasR and LuxS
- MD simulations
- MM-PBSA
- MRSA
- MT1 and MT2
- Neuro-2a
- Pd(II) complexes
- Pks13 inhibitor
- QSAR
- RING domain
- SAR
- SARS-CoV-2
- SH-SY5Y
- TRAF6
- Turkish light source "Turkish DeLight"
- X-ray crystallography
- X-ray structure
- acetylcholinesterase
- analgesic
- antibacterial activity
- antimicrobial
- antioxidant activity
- antioxidants
- antitumor activity
- artificial intelligence
- benzofuran-1
- bigel
- bioactive peptides
- biological membrane
- bitter almond
- calanolide A
- cancer
- cell-penetrating peptides
- chickpea
- computer-aided drug design
- covalent inhibitors
- cyclic peptides
- cytotoxic iridoids
- dehydroquinate dehydratase
- dengue virus
- dipole moment
- docking
- donepezil
- drug conjugates
- drug design
- drug discovery
- drug
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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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eng
Freely available e-book