Table 1 Dataset description.

From: A Predictive Model for Toxicity Effects Assessment of Biotransformed Hepatic Drugs Using Iterative Sampling Method

Feature No. Name Feature No. Name
1 Total Molecular Weight 17 Electron Negative Atoms
2 Molecular Weight 18 Stereo Centers
3 Absolute Weight 19 Rotatable Bonds
4 cLogP (Octanol/Water, partition coefficient) 20 Rings
5 cLogS (Aqueous solubility) 21 Aromatic Rings
6 H-Acceptors (Hydrogen bond Acceptor) 22 Aromatic Atoms
7 H-Donors (Hydrogen bond donor) 23 sp3-Atoms
8 Total Surface Area 24 Symmetric atoms
9 Polar Surface Area 25 Amides (acid amide)
10 Druglikeness 26 Amines
11 Molecular Shape Index 27 AlkylAmines
12 Molecular Flexibility 28 Aromatic Amines
13 Molecular Complexity 29 Aromatic Nitrogen
14 Non Hydrogen Atoms 30 Basic Nitrogen
15 Non-Carbon/Hydrogen Atoms 31 Acidic Oxygen
16 Metal Atoms