Outliers in SAR and QSAR: 3. Importance of considering the role of water molecules in protein-ligand interactions and quantitative structure-activity relationship studies.
Ki Hwan KimPublished in: J. Comput. Aided Mol. Des. (2021)
Keyphrases
- quantitative structure activity
- drug design
- drug discovery
- virtual screening
- protein protein
- chemical compounds
- protein structure prediction
- protein protein interactions
- systems biology
- synthetic aperture radar
- protein interaction
- early stage
- high throughput
- data mining tools
- data mining
- mass spectrometry
- fine grained
- parameter estimation