Results 201 to 210 of about 45,213 (243)
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Molecular docking using shape descriptors
Journal of Computational Chemistry, 1992AbstractMolecular 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 +2 more
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Graph Valence Shells as Molecular Descriptors
Journal of Chemical Information and Computer Sciences, 2001We 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 +2 more
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On the DZKP molecular descriptors
Laboratory Robotics and Automation, 2000In 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
2018Molecular 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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Molecular imaging in oncology: Current impact and future directions
Ca-A Cancer Journal for Clinicians, 2022Steven P Rowe, Martin G Pomper
exaly
Molecular Descriptors and Similarity Indices
2011High-throughput and high-content pharmacological screening methods generate such a flood of chemical and biological data that their analysis would barely be feasible without the use of computational tools (chapters 6 and 15). As is the case with forward chemical genetics (chapter 8), for which the target itself is unknown and the biological information
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Multivariate Analysis of Molecular Descriptors
2012Till date several thousands of molecular descriptors have been proposed in the scientific literature and most of them are easily calculated from molecular structures with the aid of a number of dedicated computational tools. Then, a description of molecules by a lot of numerical indices currently is a task that can be easily accomplished, but afterward
CONSONNI, VIVIANA, TODESCHINI, ROBERTO
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