SQM/COSMO Scoring Function at the DFTB3-D3H4 Level: Unique Identification of Native Protein-Ligand Poses.
Adam PecinaSusanta HaldarJindrich FanfrlíkRené MeierJan RezácMartin LepsíkPavel HobzaPublished in: J. Chem. Inf. Model. (2017)
Keyphrases
- scoring function
- virtual screening
- drug discovery
- similarity searching
- mass spectrometry
- scoring functions
- structure learning
- high throughput
- protein sequences
- drug design
- protein structure
- information retrieval
- binding sites
- gene expression
- similarity search
- graphical models
- markov random field
- protein protein
- feature set