Table 1 A highly abbreviated representative list of the descriptors created for this study.
From: Semantic Web integration of Cheminformatics resources with the SADI framework
Descriptor | Explanation |
|---|---|
AlogP | Atomic calculation-based octanol-water partition coefficient. |
Aromatic Atom Count | Number of aromatic atoms in a given molecule. |
Atom Count | Number of atoms in a molecule. |
Atomic Polarizability | Sum of atomic polarizabilities of all atoms in a given molecule. |
Bond Count | Number of bonds in a molecule. |
Eccentric Connectivity Index | A topological molecular descriptor that reflects on atom connectivity and distance. |
Fractional Polar Surface Area | Total partially positively charged molecular surface area divided by the total molecular surface area. |
Hydrogen Bond Acceptor Count | Number of atoms that can act as hydrogen bond acceptors. |
Hydrogen Bond Donor Count | Number of atoms acting as hydrogen bond donors. |
Ionization Potential | Propensity of a given molecule to lose an electron. |
Largest Chain | The length of the longest chain of heavy atoms in a molecule |
Largest PI System | The number of atoms in the largest conjugated pi-bond system. |
Maximal Length/Breadth Ratio | Descriptor of molecular shape describing the ratio of a molecule's length to breadth in the region where it is highest. |
Minimal Length/Breadth Ratio | Descriptor of molecular shape describing the ratio of a molecule's length to breadth in the region where it is lowest. |
MlogP | Mannhold algorithm-based octanol-water partition coefficient. |
Molar Refractivity | Total polarizability of a mole of a given molecule. |
Molecular Complexity | A descriptor reflecting on the complexity of a given molecule in terms of quantities of heteroatoms and their connectivity. |
Molecular Formula | A molecular formula that captures the types and counts of atoms present in a molecule. |
Molecular Mass | The mass of a given molecule, in Daltons. |
Petitjean Geometric Shape Index | A descriptor that reflects on the shape of the molecular connectivity graph and factors in distance information. |
Petitjean Number | An index characterizing molecular graph topology. |
Petitjean Topological Shape Index | A descriptor that reflects on the topological shape of the molecular graph. |
Relative Hydrophobic Surface Area | The fraction of the overall molecular surface area that is hydrophobic. |
Topological Polar Surface Area | Total molecular surface area that has a non-zero partial charge. |
Total Hydrophilic Surface Area | Sum of solvent-accessible surfaces of partially charged atoms. |
Total Hydrophobic Surface Area | Sum of solvent-accessible surfaces of nonpolar atoms. |
Total Partially Negative Surface Area | Total surface area of a molecule that has a partially negative charge. |
Total Partially Positive Surface Area | Total molecular area that has a partially positive charge. |
Vertex Adjacency Magnitude | A descriptor reflecting upon the number of bonds between heavy atoms in a given molecule. |
Wiener Polarity Number | A descriptor that reflects on atomic connectivity and molecular topology. |
XlogP | Group contribution-based octanol-water partition coefficient. |
Zagreb Index | The sum of squares of all heavy atom degrees. |