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Molecular Modeling in Drug Design
Mitwirkende(r): Resource type: Ressourcentyp: Buch (Online)Buch (Online)Sprache: Englisch Verlag: [Erscheinungsort nicht ermittelbar] : MDPI - Multidisciplinary Digital Publishing Institute, 2019Beschreibung: 1 Online-Ressource (220 p.)ISBN:- 9783038976141
- Chemistry
- metadynamics
- natural compounds
- virtual screening
- probe energies
- molecular dynamics simulation
- human ecto-5?-nucleotidase
- neural networks
- quantitative structure-activity relationship (QSAR)
- artificial intelligence
- allosterism
- in silico screening
- drug discovery
- amyloid fibrils
- mechanical stability
- adenosine receptors
- adenosine receptor
- ligand binding
- promiscuous mechanism
- AutoGrid
- dynamic light scattering
- resultant dipole moment
- density-based clustering
- Alzheimer’s disease
- drug design
- biophenols
- enzymatic assays
- all-atom molecular dynamics simulation
- fragment screening
- adenosine
- docking
- molecular docking
- cosolvent molecular dynamics
- turbidimetry
- squalene synthase (SQS)
- molecular recognition
- protein-peptide interactions
- extracellular loops
- FimH
- binding affinity
- rational drug design
- de novo design
- hyperlipidemia
- AR ligands
- aggregation
- property prediction
- PPI inhibition
- deep learning
- proteins
- quantitative structure-property prediction (QSPR)
- protein protein interactions
- boron cluster
- target-focused pharmacophore modeling
- ligand–protofiber interactions
- structure-based drug design
- scoring function
- grid maps
- solvent effect
- adhesion
- molecular dynamics
- Traditional Chinese Medicine
- steered molecular dynamics
- interaction energy
- EphA2-ephrin A1
- molecular modeling
- method development
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English