Determination of Absolute Stereochemistry of Flexible Molecules Using a Vibrational Circular Dichroism Spectra Alignment Algorithm.
Lennard BöseltDominik SidlerTobias KittelmannJürgen StohnerDaniel ZindelTrixie WagnerSereina RinikerPublished in: J. Chem. Inf. Model. (2019)
Keyphrases
- preprocessing
- cost function
- times faster
- optimization algorithm
- high accuracy
- computational cost
- dynamic programming
- improved algorithm
- theoretical analysis
- expectation maximization
- k means
- search space
- experimental evaluation
- significant improvement
- probabilistic model
- learning algorithm
- simulated annealing
- matching algorithm
- computational complexity
- search algorithm
- genetic algorithm
- recognition algorithm
- classification algorithm
- detection algorithm
- data structure
- linear programming
- association rules
- worst case
- pairwise