8. Supplementary Materials-I-Table S1-S27.xlsx: This Excel file is the Supplementary Materials I of our article "Chemometric QSAR Modeling of Acute Oral Toxicity of Polycyclic Aromatic Hydrocarbons (
This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL1770046 (TID: 104138), and it has 65 rows a
A new topological index (TI) was proposed based on atom characters (e.g., atom radius, atom electronegativity, etc.) and atom positions in the hydrogen-suppressed molecule structure in our previous wo
The rate constant for the nighttime degradation of 114 heterogeneous organic compounds, through reaction with nitrate radicals in the troposphere, is predicted here by quantitative structure–activity
