Handbook of Molecular Descriptors

By Roberto Todeschini, Viviana Consonni. 2002

3,615 citations recorded by the source corpus.

Subfields: Computational Theory and Mathematics, Physical and Theoretical Chemistry, Computational Chemistry & Drug Discovery

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Citations in the corpus

Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space (2015, background): “2,3 In this context, one of our goals is to shed light into the structure and properties of CCS in terms of molecular atomization energies that is an essential molecular property measuring the stability of a molecule with respect to its constituent atoms.”
Deep architectures and deep learning in chemoinformatics: the prediction of aqueous solubility for drug-like molecules (2013, methodology): “24 An example is the prediction method combining logP, first order valency connectivity indices ( 1 χ V ), delta chi ( Δ 2 χ ), and information content ( 2 IC) by Louis et al. 25 Although nowadays many other descriptors have been incorporated into the prediction tools, no model seems to be able to…”
Using Rule-Based Labels for Weak Supervised Learning: A ChemNet for Transferable Chemical Property Prediction (2017, background): “eering is a long-standing pillar in historical chemistry research that stretches back to the late 1940s [19]. Today, over 5000 molecular descriptors have been developed from ﬁrst principles knowledge [20]. Molecular descriptors are engineered chemical features, such as computable properties or sophi”
The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid (2011, background): “While the main objective of CEP is the first-principles characterization of OPV candidates, we also explore the use of cheminformatics descriptors [91, 92] and ideas from machine learning [93, 94], pattern recognition [95, 96], and drug discovery [54, 56, 64] to rapidly gauge their quality.”
On the Randić Index (2005, background): “In the paper, we first point out a careless mistake in the proof of their result (Theorem 2 of [2]), and then we will show that the result holds when δ(G) ≥ 2.”
In silico pharmacology for drug discovery: methods for virtual ligand screening and profiling (2007, background): “The number and type of molecular descriptors is large and varied (Karelson, 2000; Todeschini and Consonni, 2000) and thus procedures to select those that are most relevant for modelling the biological effect of interest are extremely important (Walters and Goldman, 2005).”
Notes on Trees with Minimal Atom-Bond Connectivity Index (2012, background): “Until few years ago, the “atom–bond connectivity index” (ABC) [1] was just one among the countless molecular–graph based structure descriptors put forward in the chemical literature [2–4].”
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].”
On geometric-arithmetic index (2010, background): “There are numerous topological descriptors that have found some applications in theoretical chemistry, especially in QSPR/QSAR research [ 1 ].”