Molecular Modeling in Drug Design
Material type:
ArticleLanguage: English Publication details: MDPI - Multidisciplinary Digital Publishing Institute 2019Description: 1 electronic resource (220 p.)ISBN: - books978-3-03897-615-8
- 9783038976141
- 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
Open Access star Unrestricted online access
This book is a printed edition of the Special Issue Molecular Modeling in Drug Design that was published in Molecules
Creative Commons https://creativecommons.org/licenses/by-nc-nd/4.0/ cc https://creativecommons.org/licenses/by-nc-nd/4.0/
English
There are no comments on this title.