Molecular descriptors are used to numerically express various aspects of cation and anion structures (e.g., numbers of atoms, bonds, substituents, molecular size, shape, etc).
The molecular species in the databases ranged widely in terms of molecular size, shape, asymmetry and polarity and, thus, were well suited to test the efficacy of our approach.
Properties have been calculated for these ring systems to enable them to be rationally selected from the database, including descriptors based on molecular size, shape, hydrogen bonding and orbital properties.
Molecular size, shape, and charge may all markedly influence transscleral diffusion, as may conformability to a lesser degree, but their effects may be diametrically opposed in different molecules, and their influence on diffusion is more complex than previously thought.
They are built to capture the relevant molecular 3D information regarding the molecular size, shape, symmetry, and atom distribution with respect to some invariant reference frames.
Convection depends on gradients of pressure (both hydrostatic and osmotic) between the vascular space and the interstitial space, while diffusion depends on molecular size, shape and concentration gradients [ 26, 27].
These included advances in the knowledge of the electronic structure of atoms, in the concepts of molecular size and shape, and in insights into the nature of solutions.
Drug solubility, lipophilicity, charge, degree of ionization, molecular size and shape affect the penetration rate of the drug across the various barriers [2].
The size discrimination of maltogenic amylase can be explained by the geometry of the enzyme's active site, limiting the molecular size and shape of the substrate.
Absorption by passive diffusion is largely governed by the molecular size and shape, degree of ionization, and lipid solubility of a drug.
A complete set of whole molecular descriptors encode information on general structure features such as molecular size and shape, as well as specific information on skeletal variation and complexity.
