High-Quality Conformer Generation with CONFORGE: Algorithm and Performance Assessment.
Thomas SeidelChristian PermannOliver WiederStefan M. KohlbacherThierry LangerPublished in: J. Chem. Inf. Model. (2023)
Keyphrases
- high quality
- detection algorithm
- optimization algorithm
- cost function
- preprocessing
- times faster
- learning algorithm
- improved algorithm
- simulated annealing
- computational complexity
- np hard
- dynamic programming
- matching algorithm
- classification algorithm
- segmentation algorithm
- clustering method
- experimental study
- input data
- experimental evaluation
- recognition algorithm
- k means
- selection algorithm
- neural network
- estimation algorithm
- expectation maximization
- significant improvement
- high resolution
- objective function
- similarity measure
- genetic algorithm