ToBaD: A MEthod for the Estimation of Torsion Barriers from Crystal Structure Data; Conformational Analysis of N, N-Dimethylaniline and Derivatives.
Marcel L. VerdonkR. W. TjerkstraI. S. RidderJan A. KantersJan KroonW. J. M. van der KempPublished in: J. Comput. Chem. (1994)
Keyphrases
- synthetic data
- data sets
- data analysis
- input data
- correlation analysis
- information loss
- prior knowledge
- statistical analysis
- test data
- noisy data
- data points
- statistical methods
- estimation algorithm
- error analysis
- graph representation
- prior information
- database
- contingency tables
- missing data
- clustering method
- high precision
- missing values
- training samples
- spectral clustering
- estimation process
- similarity measure
- preprocessing
- image sequences
- tree structure
- coarse grained
- training data
- k means
- knowledge discovery
- data collection
- data acquisition