A fast topological analysis algorithm for large-scale similarity evaluations of ligands and binding pockets.
Mohammad ElGamacyLuc van MeerveltPublished in: J. Cheminformatics (2015)
Keyphrases
- np hard
- high accuracy
- dynamic programming
- similarity measure
- computational complexity
- cost function
- detection algorithm
- improved algorithm
- learning algorithm
- preprocessing
- worst case
- probabilistic model
- input data
- similarity metric
- theoretical analysis
- tree structure
- matching algorithm
- times faster
- convex hull
- computational cost
- experimental evaluation
- significant improvement
- k means
- objective function
- neural network
- distance measure
- simulated annealing
- optimization algorithm
- multi objective
- recognition algorithm
- data sets