Results 251 to 260 of about 1,051,029 (290)
Interpretable QSAR, External PubChem Validation, and Coordination-Aware Docking Enable Tiered Prioritization of Carbonic Anhydrase I Inhibitors. [PDF]
Pharmaceuticals (Basel)Elsayad AM, Elsayad KA.
europepmc +1 more source
Elucidating the Covalent Binding of Ottelione A and Withaferin A at the Colchicine Site of β‑Tubulin. [PDF]
ACS OmegaCarreón-Escalante M +4 more
europepmc +1 more source
Analysis of Molecular and (Di)Atomic Dual-Descriptor Functions and Matrices [PDF]
Journal of Molecular Modeling, 2017 In this work, the dual-descriptor is studied in matrix form [Formula: see text] and both coordinates condensed to atoms, resulting in atomic and diatomic (or where applicable, bond) condensed single values. This double partitioning method of the dual-descriptor matrix is proposed within the Hirshfeld-I atoms-in-molecule framework although it is easily ...
Diego R. Alcoba, Alicia Torre, Luis Lain
exaly +7 more sources
Quantifying Electro/Nucleophilicity by Partitioning the Dual Descriptor
Journal of Computational Chemistry, 2015 Translating local electro/nucleophilicities into the language of reactive sites is an appealing theoretical challenge that could be conducive to strengthen the collaborative dialogue between experimentalists and quantum chemists. The usual schemes for such condensation, relying on atomic charges, may however lead to important information loss, due to a
Vincent Tognetti, Christophe Morell
exaly +5 more sources
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Toward Rational Design of Dual-Metal-Site Catalysts: Catalytic Descriptor Exploration
ACS Catalysis, 2022Hujun Shen, Yi Luo, Jun Jiang
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Deep Local Feature Descriptor Learning With Dual Hard Batch Construction
IEEE Transactions on Image Processing, 2020Local feature descriptor learning aims to represent distinctive images or patches with the same local features, where their representation is invariant under different types of deformation. Recent studies have demonstrated that descriptor learning based on Convolutional Neural Network (CNN) is able to improve the matching performance significantly ...
Ling Guan, Lin Qi, Song Wang
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New Fukui, dual and hyper-dual kernels as bond reactivity descriptors
Physical Chemistry Chemical Physics, 2017Three new bond reactivity indicators are presented within the framework of the temperature dependent chemical reactivity theory.
Marco Franco-Pérez +4 more
openaire +2 more sources