COSMO-RS blind prediction of distribution coefficients and aqueous pKa values from the SAMPL8 challenge.
Michael DiedenhofenFrank EckertSelman TerziPublished in: J. Comput. Aided Mol. Des. (2023)
Keyphrases
- linear prediction
- marginal distributions
- prediction accuracy
- extreme values
- prediction algorithm
- uniformly distributed
- linear combination
- linear relationship
- spatial distribution
- predicted values
- conditional distribution
- prediction model
- user defined
- wavelet coefficients
- probability distribution
- data sets
- random variables
- distribution function
- prediction error
- standard deviation
- basis functions
- test statistic