LogP prediction performance with the SMD solvation model and the M06 density functional family for SAMPL6 blind prediction challenge molecules.
Davy GuanRaymond LuiSlade MatthewsPublished in: J. Comput. Aided Mol. Des. (2020)
Keyphrases
- prediction model
- prediction accuracy
- neural network
- probabilistic model
- mathematical model
- high level
- computational model
- management system
- formal model
- conceptual model
- models built
- prediction algorithm
- prediction error
- neural network model
- experimental data
- statistical model
- theoretical framework
- markov random field
- objective function
- machine learning