Table 2 Descriptors used to train VAEs for different downstream problems
From: Improving VAE based molecular representations for compound property prediction
Dataset | Selected descriptors | Pearson correlation coefficient (r) |
|---|---|---|
Aqueous solubility (logS) | MolLogP | − 0.8 |
PEOE_VSA6 | − 0.61 | |
MolWt | − 0.59 | |
Molecular lipophilicity (logD) | MolLogP | 0.43 |
NumAromaticRings | 0.29 | |
RingCount | 0.26 | |
Blood–brain barrier penetration (logBB) | TPSA | − 0.57 |
NumHAcceptors | − 0.43 | |
NumHeteroatoms | − 0.43 |