Topology molecular similarity

Chaudry, U.A. and Popelier, P.L.A. (2004) Estimation of pfCa using quantum topological molecular similarity descriptors application to carboxylic acids, anilines and phenols. J. Org. Chem., 69, 233-241. 

Quantum Topological Molecular Similarity. Part 5. Further Development With An Application to the Toxicity of Polychlorinated Dibenzo-P-Dioxins (PCDDS). 

Chaudry and Popelier [281] used a method combining quantum topological molecular similarity descriptors obtained from Bader s... 

Popelier PLA (2010) Developing Quantum Topological Molecular Similarity (QTMS). In Matta CF (ed) Quantum biochemistry electronic structure and biological activity. Wiley-VCH, Weinheim, pp 669-691... 

Mezey, P.G. (1990) Three-dimensional topological aspects of molecular similarity. In Concepts and Applications ofMolecular Similarity, Johnson, M.A. and Maggiora, G.M. (Eds.), Wiley, New York. 

Mezey, P.G. (1995) Density domain bonding topology and molecular similarity measures., In Topics in Current Chemistry, Vol. 173, Molecular Similarity, Sen, K. (Ed.), Springer-Verlag, Heidelberg. 

Mezey, P.G. Density Domain Bonding Topology and Molecular Similarity Measures. 173, 63-83 (1995). 

Molecular similarity analysis has developed substantially over the years, especially as digital computers became faster, more compact, and widely available to scientists. Handling large sets of molecules is generally not a problem. The main problem confronting MSA is the problem of the lack of topological invariance of the chemistry spaces induced by the various similarity measures. Unfortunately, this problem may be fundamentally related to the inherent subjectivity of similarity and thus cannot be addressed in any simple manner. 

Density Domain Bonding Topology and Molecular Similarity Measures... 

Apparently, the concept of similarity plays an important role in the chemistry of functional groups. Motivated by the recent revival of interest in molecular similarity [7-39], we shall present a systematic approach towards a quantum chemical description of functional groups. There are two main components of the approach described in this report. The first component is shape-similarity, based on the topological shape groups and topological similarity measures of molecular electron densities[2,19-34], whereas the second component is the Density Domain approach to chemical bonding [4]. The topological Density Domain is a natural basis for a quantum... 

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