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MIA-QSAR modeling of activities of a series of AZT analogues: bi- and multilinear PLS regression
(Taylor & Francis, 2020)
Relation between antioxidant activity and electronic structure of Phenols
(Wiley-Blackwell, 2003-11-05)
We describe a new physicochemical descriptor of the antioxidant activity of phenols, the energy difference between the two highest occupied molecular orbitals, which we believe will improve quantitative structure-activity ...
Relation between antioxidant activity and electronic structure of Phenols
(Wiley-Blackwell, 2003-11-05)
We describe a new physicochemical descriptor of the antioxidant activity of phenols, the energy difference between the two highest occupied molecular orbitals, which we believe will improve quantitative structure-activity ...
Ligand and structure-based modeling of passive diffusion through the blood-brain barrier
(Bentham Science Publishers B.V., 2018)
Quantum Chemical Approach to the Relationship Between Molecular Structure and Serotonin Receptor Binding Affinity
(American Pharmaceutical Association, 1983-09-13)
We have analyzed the dependence of the serotonin receptor
binding affinity on the atomic net charges, superdelocalizabilities, mass, and
moment of inertia in a group of indole derivatives. The approaches employed
are a ...