Ranking docking poses by graph matching of protein-ligand interactions: lessons learned from the D3R Grand Challenge 2.
Priscila da Silva Figueiredo Celestino GomesFranck Da SilvaGuillaume BretDidier RognanPublished in: J. Comput. Aided Mol. Des. (2018)
Keyphrases
- lessons learned
- graph matching
- grand challenge
- protein protein
- protein protein interactions
- drug design
- interaction networks
- protein sequences
- graph matching algorithm
- high throughput
- protein interaction
- binding sites
- virtual screening
- error tolerant
- case study
- pairwise
- edit distance
- matching algorithm
- object recognition
- pattern recognition
- autonomous driving
- graph edit distance
- drug discovery
- protein function
- protein structure
- inexact graph matching
- pattern matching
- attributed graphs
- computer vision and machine learning
- point sets
- protein complexes
- functional modules
- image matching
- subgraph isomorphism
- adjacency matrix
- multiscale
- data sets
- protein interaction networks
- gene expression
- multi view
- grand challenges