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QSAR Classification of Anticancer Heterocyclichydrazones with Reactivity Descriptors
(IGI GLOBAL, 2021-01)
In this study, validated PLS-DA models that discriminate heterocyclichydrazones with potentanticancer activity (GI50/IC50<50x10-6M) from those with low activity (GI50/IC50>=50x10-6M) against the cancer cell lines HCT-116 ...
Chemical reactivity descriptors for ambiphilic reagents: Dual descriptor, local hypersoftness, and electrostatic potential
(2009)
The second-order response of the electron density with respect to changes in electron number, known as the dual descriptor, has been established as a key reactivity indicator for reactions like pericyclic reactions, where ...
Reactivity descriptors for Cu bis-phenanthroline catalysts for the hydrogen peroxide reduction reaction
(Pergamon-Elsevier Science, 2020)
Following previous studies where the metal-centered redox potentials of MN4 complexes are proposed as a reactivity descriptor for different electrochemical reactions, in the present work we expand this idea to a series of ...
Reactivity descriptors for Cu bis-phenanthroline catalysts for the hydrogen peroxide reduction reaction
(2020)
Following previous studies where the metal-centered redox potentials of MN4 complexes are proposed as a reactivity descriptor for different electrochemical reactions, in the present work we expand this idea to a series of ...
Reactivity descriptors applied to the study of cobalt porphyrin and their aza derivatives
(JOHN WILEY & SONS LTDA., 2003)
Local reactivity index as descriptor of benzene adsorption in cluster models of exchanged zeolite-y
(ELSEVIER SCIENCE PUBLISHERS B.V., 2004)
Characterization of copper clusters through the use of density functional theory reactivity descriptors
(AMERICAN INSTITUTE OF PHYSICS, 2002)