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Predictive potential of eigenvalue-based topological molecular descriptors
Journal of Computer-Aided Molecular Design, 2020Izudin Redžepović, Boris Furtula
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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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alvaDesc: A Tool to Calculate and Analyze Molecular Descriptors and Fingerprints
, 2020A. Mauri
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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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The signature molecular descriptor
Journal of Molecular Graphics and Modelling, 2004Carla J Churchwell +8 more
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Quality testing of distance-based molecular descriptors for benzenoid hydrocarbons
, 2020Sakander Hayat +3 more
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Relativistic topological molecular descriptors of metal trihalides
Journal of Molecular Structure, 2020M. Arockiaraj +3 more
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