Comparative analysis of chemical similarity methods for modular natural products with a hypothetical structure enumeration algorithm.
Michael A. SkinniderChris A. DejongBrian C. FranczakPaul D. McNicholasNathan A. MagarveyPublished in: J. Cheminformatics (2017)
Keyphrases
- comparative analysis
- computational cost
- preprocessing
- significant improvement
- synthetic and real datasets
- learning algorithm
- detection algorithm
- similarity measure
- exhaustive search
- dynamic programming
- optimal solution
- noisy data
- synthetic and real images
- neural network
- expectation maximization
- theoretical guarantees
- cost function
- computational complexity
- iterative algorithms
- heuristic methods
- tree structure
- fusion scheme
- synthetic datasets
- k means
- recognition algorithm
- graph structure
- similarity graph
- convergence rate
- test images
- matching algorithm
- objective function
- optimization algorithm
- simulated annealing
- markov random field
- probabilistic model
- np hard