These eight important molecular properties, include logP, logD7.4, logS, MW, nrot, PSA, nHBD and nHBA, are widely used in drug-likeness analysis and ADME predictions [33, 34, 39 42].
These molecular properties include a somewhat rigid, sterically accessible and polarizable aromatic ring and size-limited, hydrophobic lateral substituents, usually contained in opposite adjoining rings of a diphenyl compound.
This method is used to consistently expose identity descriptors such as the SMILES string, InChI, and InChIKey, and molecular properties including the logP, rotatable bond count, and hydrogen bond donor and acceptor counts.
Studies have not only looked at ways to mimick the structure and characteristics of the ECM, but have also considered ways to reproduce its molecular properties including its bioadhesive character, proteolytic susceptibility and ability to bind growth factors.
Radical-scavenging abilities of C60 derivatives have been attributed to the molecular properties, including large electron affinity and formation of electron-deficient areas on the C60, and these properties of C60 derivatives may lead to direct ROS scavenging similar to that catalyzed by superoxide dismutase (SOD) [10, 14].
A detailed list of mTOR inhibitor drugs is provided in Table 1, together with specific information on their molecular properties (including in vitro mTOR IC50 and cellular potency towards mTORC1 and mTORC2).
The arteriviruses are highly species specific, but share many biological and molecular properties, including virion morphology, a unique set of structural proteins, genome organization and replication strategy, and the ability to establish prolonged or true persistent infection in their natural hosts.
"Lipinski׳s rule of 5" predicts oral bioavailability, intestinal absorption and blood brain barrier permeability of a new molecule through its molecular properties that include lipophilicity (log P), total polar surface area (TPSA), nON (number of H-bond acceptors), nOHNH (number of H-bond donors) and molecular weight.
On the other hand, methods in the latter category use only the structures of the small molecule inhibitors (drugs) to do statistical calculations to determine the relationship between a drug's IC50 and its corresponding molecular properties: examples include HypoGen pharmacophore modeling, COMFA (and COMSIA) [ 10], and many other machine learning and regression methods [ 11, 12].
It has been known that the impact factors on penetration, retention, as well as other PK properties, include molecular size, charge, valence, and target binding affinity.
The selected physico-chemical properties include molecular weight, hydrophobicity, hydrophilicity, hydration potential, refractivity, average accessible surface area, free energy transfer, flexibility, residue volume, mutability, melting point, optical activity, side chain volume, polarity and isoelectric points.
