Graph-Based Clustering of Predicted Ligand-Binding Pockets on Protein Surfaces.
Jennifer DegacUwe WinterVolkhard HelmsPublished in: J. Chem. Inf. Model. (2015)
Keyphrases
- graph theoretic
- drug design
- clustering algorithm
- k means
- graph model
- virtual screening
- drug discovery
- dna binding
- clustering method
- data clustering
- free form
- three dimensional
- protein structure prediction
- subcellular localization
- protein function prediction
- graph construction
- spectral clustering
- cluster analysis
- data points
- amino acids
- binding sites
- protein structure
- protein sequences
- range data
- hierarchical clustering
- amino acid sequences
- self organizing maps
- unsupervised learning
- pairwise