WaterAlignment: Identification of displaced water molecules in molecular docking using Jonker and Volgenant shortest path augmentation for linear assignment.
Dab BrillJason B. GilesIan S. HaworthAiichiro NakanoPublished in: Comput. Phys. Commun. (2019)
Keyphrases
- shortest path
- shortest path problem
- shortest path algorithm
- molecular structure
- molecular structures
- road network
- travel time
- molecular interactions
- weighted graph
- optimal path
- flow graph
- routing algorithm
- path length
- path selection
- path queries
- steiner tree
- chemical reactions
- shortest distance
- minimal surface
- virtual screening
- dijkstra algorithm
- strongly connected components
- finding the shortest path
- multi objective