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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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PaDEL‐descriptor: An open source software to calculate molecular descriptors and fingerprints
Journal of Computational Chemistry, 2010AbstractIntroductionPaDEL‐Descriptor is a software for calculating molecular descriptors and fingerprints. The software currently calculates 797 descriptors (663 1D, 2D descriptors, and 134 3D descriptors) and 10 types of fingerprints. These descriptors and fingerprints are calculated mainly using The Chemistry Development Kit.
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A Molecular Stereostructure Descriptor Based On Spherical Projection
Synlett, 2021Shuo-Qing Zhang +2 more
exaly
A note on neighborhood first Zagreb energy and its significance as a molecular descriptor
Chemometrics and Intelligent Laboratory Systems, 2022Sourav Mondal +2 more
exaly
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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