Using Consensus-Shape Clustering To Identify Promiscuous Ligands and Protein Targets and To Choose the Right Query for Shape-Based Virtual Screening.
Violeta I. Pérez-NuenoDavid W. RitchiePublished in: J. Chem. Inf. Model. (2011)
Keyphrases
- virtual screening
- drug discovery
- similarity searching
- chemical structures
- query processing
- high throughput
- similarity search
- access methods
- scoring function
- clustering algorithm
- binding sites
- range queries
- cluster ensemble
- database
- similarity queries
- consensus clustering
- k means
- data sources
- relevance feedback
- metric space
- level set
- indexing techniques
- early stage
- data points
- data structure
- similarity measure
- query refinement
- vector space
- high dimensional data
- bayesian networks
- optimal assignment
- data mining