Molecular descriptors for chemoinformatics

By Roberto Todeschini, Viviana Consonni. 2009

1,169 citations recorded by the source corpus.

Subfields: Computational Theory and Mathematics

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Citations in the corpus

Molecular graph convolutions: moving beyond fingerprints (2016, background): “The history of molecular representation is extremely diverse (Todeschini and Consonni, 2009) and a full review is outside the scope of this report.”
The ABC Index Conundrum (2013, background): “that have been examined in the recent chemical literature, and considered asmolecular structuredescriptors; for details see [12, 27, 28]”
New Local Vertex Invariants and Molecular Descriptors Based on Functions of the Vertex Degrees (2010, background): “Several different kinds of formula to calculate vertex degrees were proposed in literature so far [1].”
Chemical applicability of Sombor indices (2021, background): “A proper quantification of a molecule, more precisely its structure, may be accomplished by using molecular descriptors.(1,2) These quantities are derived from molecular structure, and they have found various applications in chemistry.”
On atom-bond connectivity index (2011, background): “The Zagreb indices are well-known graph invariants, introduced almost 40 years ago [15, 16], defined as:”
Multiplicative Versions of First Zagreb Index (2012, neutral): “(see [2, 3, 7–9, 13, 16, 17]).”
On the Augmented Zagreb Index (2014, background): “Nowadays, there are many such indices that have found applications in chemistry [2]-[5].”
Rcpi: R/Bioconductor package to generate various descriptors of proteins, compounds and their interactions (2015, neutral): “…such as TOPS-MODE, Cinfony, Dragon, CODESSA, PROFEAT, BioJava, BioPython, PseAAC, ProPy, etc (Cao et al., 2013a, c; Cock et al., 2009; Du et al., 2012; Holland et al., 2008; Katritzky et al., 1994; Li et al., 2006; O'Boyle et al., 2008; P erez-Gonz alez et al., 2003; Todeschini et al., 2010).”
A Survey on Graphs Extremal with Respect to Distance-Based Topological Indices (2014, background): “After the Wiener index was invented, a large number of other distance–based topological indices have been proposed and considered in the chemical and mathematico–chemical literature; for more information and additional references see [1,30,63,64,66,67,101,107, 111,112,114,116,143,144,174].”
The Use of Topological Indices in QSAR and QSPR Modeling (2017, background): “Rouvray and King (2002) and Todeschini and Consonni (2009) have presented and discussed, inter alia, a very wide range of topological indices.”