Results 281 to 290 of about 74,344 (325)

Molecular Design and QSARs/QSPRs with Molecular Descriptors Family

Current Computer Aided-Drug Design, 2013
The aim of the present paper is to present the methodology of the molecular descriptors family (MDF) as an integrative tool in molecular modeling and its abilities as a multivariate QSAR/QSPR modeling tool. An algorithm for extracting useful information from the topological and geometrical representation of chemical compounds was developed and ...
Sorana D, Bolboacă, Lorentz, Jäntschi, Mircea V, Diudea   +2 more
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Novel Shape Descriptors for Molecular Graphs

Journal of Chemical Information and Computer Sciences, 2001
We report on novel graph theoretical indices which are sensitive to the shapes of molecular graphs. In contrast to the Kier's kappa shape indices which were based on a comparison of a molecular graph with graphs representing the extreme shapes, the linear graph and the "star" graph, the new shape indices are obtained by considering for all atoms the ...
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Molecular docking using shape descriptors

Journal of Computational Chemistry, 1992
AbstractMolecular docking explores the binding modes of two interacting molecules. The technique is increasingly popular for studying protein‐ligand interactions and for drug design. A fundamental problem problem with molecular docking is that orientation space is very large and grows combinatorially with the number of degrees of freedom of the ...
Brian K. Shoichet, Irwin D. Kuntz, Dale L. Bodian   +2 more
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Graph Valence Shells as Molecular Descriptors

Journal of Chemical Information and Computer Sciences, 2001
We have introduced a new simple structural descriptor for molecules that is based on the count of the valence shells for vertices in molecular graphs. The construction of the new descriptor is illustrated on 2,3-dimethylhexane and is reported for the 18 octane isomers.
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Chemoinformatics and Molecular Descriptors

Chemo-informatics, merging chemistry and informatics, explores chemical space for drug discovery and materials science. Central to this field are molecular descriptors, encoding compounds' structural and physicochemical properties computationally. Chemo-informatics uses tools to analyse chemical data, integrating computer science, statistics, and ...
Chandrashekar Karunakaran, Anagha S Setlur, Vidya Niranjan   +2 more
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On the DZKP molecular descriptors

Laboratory Robotics and Automation, 2000
In this article, we give some information about the computation and the selectivity of DZ descriptors for a set of chemical structures. The relations between the descriptors, autocorrelation components, and Wiener's index are given. © 2000 John Wiley & Sons, Inc.
D. Zakarya, M. Nohair, H. Nyassi
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Impact of Molecular Descriptors on Computational Models

2018
Molecular descriptors encode a wide variety of molecular information and have become the support of many contemporary chemoinformatic and bioinformatic applications. They grasp specific molecular features (e.g., geometry, shape, pharmacophores, or atomic properties) and directly affect computational models, in terms of outcome, performance, and ...
Grisoni, F, Consonni, V, Todeschini, R
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A combined ionic Lewis acid descriptor and machine-learning approach to prediction of efficient oxygen reduction electrodes for ceramic fuel cells

Nature Energy, 2022
Shuo Zhai, , Daqin Guan
exaly  

Machine-learning-assisted design of a binary descriptor to decipher electronic and structural effects on sulfur reduction kinetics

Nature Catalysis, 2023
Tianshuai Wang, Tao Shengyu
exaly  

Molecular Descriptors

Membrane Technology, 2003
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