The descriptors selected in this analysis are crucial for characterizing chemical compounds, understanding their properties, and predicting their behavior in various contexts, including drug discovery and materials science.


| Descriptor Name               | Explanation
| ------------ | ------------ | 
| **pIC50**  |   This is a measure of the negative logarithm of the IC50 value, which is the concentration of a compound needed to inhibit a specific biological activity by 50%. It's often used in drug discovery to represent compound potency. |
| **Molecular Weight (MolWt)**  | This is the sum of the atomic weights of all atoms in a molecule. It's expressed in atomic mass units (amu) and gives an indication of the size of the molecule.
| **Molecular LogP (MolLogP)** |  Also known as the partition coefficient, it quantifies the partitioning behavior of a molecule between an organic solvent (usually octanol) and water. It's a measure of lipophilicity, which influences a compound's solubility and permeability.
| **Number of Hydrogen Acceptors (NumHAcceptors)** | Counts the number of hydrogen bond acceptor sites in a molecule. These are typically oxygen or nitrogen atoms with lone pairs that can form hydrogen bonds. |
| **Number of Hydrogen Donors (NumHDonors):** | Counts the number of hydrogen bond donor sites in a molecule. These are typically hydrogen atoms bonded to oxygen or nitrogen atoms capable of donating hydrogen bonds. | 
| **Number of Rotatable Bonds (NumRotatableBonds):**| Represents the count of single bonds around which free rotation is possible. It's an indicator of molecular flexibility and can influence properties like bioavailability.|
| **Number of Heteroatoms (NumHeteroatoms):** | Heteroatoms are atoms other than carbon and hydrogen in a molecule. This descriptor counts the total number of these atoms, such as oxygen, nitrogen, sulfur, etc. |
|**Number of Aromatic Rings (NumAromaticRings): **|  This counts the number of rings in a molecule that are considered aromatic. Aromaticity is a chemical property associated with specific resonance structures in ring systems. |
| **Ring Count (RingCount):**| This descriptor counts the total number of rings, including both aromatic and non-aromatic rings, in a molecule. |
| **Heavy Atom Count:** | This counts the number of non-hydrogen atoms in a molecule. It's useful for estimating the complexity of a molecule. |
| **Topological Polar Surface Area (TPSA):** | This is a measure of the surface area of a molecule that is polar and capable of forming hydrogen bonds. It's often used to predict drug-likeness and permeability.|
| **Quantitative Estimate of Drug-likeness(QED)** | This metric provides an efficient means to quantify and rank the druggability of targets according to the chemical attractiveness of their associated ligands between [0-1]. The closer the score is to 1, the more drug-like the molecule. |
| **Molecular Toxicity** | Indicates whether a drug may fail clinical trials due to toxicity, that can cause adverse effects in human testing, |