Solubility prediction
Solubility is one of basic physical chemistry properties important for understanding how molecules interact with
solvents. Following script allows to predict solubility by molecular
descriptors. #{x.18b704d0-0b50-11e9-b846-1fa94a4da5d1."Predict Solubility"}
model was trained
using #{x.Demo:SolubilityTrain."Solubility Train"}
dataset on H2O modelling engine. Modelling method is "Generalized
Linear Modeling"
Molecular Descriptors used in model:
- MolWt - Molecular Weight
- Ipc - The information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule
- TPSA - Total Polar Surface Area
- LabuteASA - Labute's Approximate Surface Area
- NumHDonors - Number of Hydrogen Donors
- NumHAcceptors - Number of Hydrogen Acceptors
- MolLogP - Wildman-Crippen LogP value
- HeavyAtomCount - Number of Heavy Atoms
- NumRotatableBonds - Number of Rotatable Bonds
- RingCount - Number of Rings
- NumValenceElectrons - Number of Valence Electrons
See also:
References: