Molecular quantum similarity

Carbb, R., Calabuig, B., Vera, L. and Besalu, E. (1994) Molecular quantum similarity theoretical framework, ordering principles, and visualization techniques. In Advances in Quantum Chemistry, Vol. 25, Lowdin, P.-O., Sabin, J.R. and Zemer, M.C. (Eds.), Academic Press, New York. 

Besalu, E., Carbo, R., Meslres, J. and Sola, M. Foundations and Recent Developments on Molecular Quantum Similarity. 173, 31-62 (1995). 

Carbo, R., B. Calabuig, L. Vera, andE. Basalu. 1994. Molecular Quantum Similarity Theoretical Framework, Ordering principles, and Visualization Techniques. 25, 253. 

Two objects are similar and have similar properties to the extent that they have similar distributions of charge in real space. Thus chemical similarity should be defined and determined using the atoms of QTAIM whose properties are directly determined by their spatial charge distributions [32]. Current measures of molecular similarity are couched in terms of Carbo s molecular quantum similarity measure (MQSM) [33-35], a procedure that requires maximization of the spatial integration of the overlap of the density distributions of two molecules the similarity of which is to be determined, and where the product of the density distributions can be weighted by some operator [36]. The MQSM method has several difficulties associated with its implementation [31] ... 

Such dependence is naturally not acceptable if one wants to put similarity between quantum systems in a theoretical framework. As will be shown below, the so-called theory of molecular quantum similarity (MQS) does offer a solid basis. The aim of the present chapter is to introduce the basic aspects of the theory and to allow the reader to follow the literature. For applications and a more in-depth presentation of the mathematical aspects, the reader is referred to the review by Bultinck et al. [4],... 

Introducing the notion of a molecular quantum similarity measure (MQSM) ZAB as... 

The book covers a gamut of related topics such as methods for determining atoms-in-molecuies, population analysis, electrostatic potential, molecular quantum similarity, aromaticity, and biological activity. It also discusses the role of reactivity concepts in industrial and other practical applications. Whether you are searching for new products or new research projects, this is the ultimate guide for understanding chemical reactivity. 

Patrick Bultinck, Xavier Girones and Ramon Carbo-Dorca, Molecular Quantum Similarity Theory and Applications. 

A. Gallegos, D. Robert, X. Girones, R. Carbo-Dorca, Structure-Toxicity Relationships of Polycyclic Aromatic Hydrocarbons Using Molecular Quantum Similarity ,. /. Corn-put.-Aided Mol. Des. 2001, 15, 67 - 80. 

Girones, X. and Carbo-Dorca, R. (2002) Molecular quantum similarity-based QSARs for binding affinities of several steroid sets../. Chem. Inf. Comvut. Sci. 42, 1185-1193. 

Foundations and Recent Developments on Molecular Quantum Similarity... 

R. Carbo, Molecular Quantum Similarity in QSAR and Drug Design, Springer-Verlag, New York, 2000. 

Implementation of the whole set of integral algorithms within the ARIADNE molecular program [66a] as well as MOLSIMIL molecular Quantum Similarity code [66b], developed in our Laboratory is under way. A discussion on the sequential, vector and parallel programming features of the CETO integral calculation will be ptablished elsewhere. Perhaps other available ETO functions, left unexplored on this paper, will be studied in the near future and the... 

By different mathematical transformations. Molecular Quantum Similarity Indices (MQSI) are derived from molecular quantum similarity measures. They are divided into two main classes C-class indices, referred to as correlation-like indices ranging from 0 (maximum dissimilarity) to 1 (maximum similarity), and D-class indices, referred to as distance-like indices ranging from 0 (maximum similarity) to infinity (maximum dissimilarity). C-class indices can be transformed into D-class indices d, by the following ... 

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