EMP as a similarity measure: a geometric point of view

Carbó‐Dorca, Ramon; Besalú, Emili

doi:10.1007/s10910-012-0089-4

Cited by 13 publications

(12 citation statements)

References 42 publications

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“…As mentioned in point (l), some preliminary rough work has been already performed on the PT.Now, the next purpose of this article is to set up a prospect using the state of the art in QS. Such new possibilities have been published not very far in time up to date …”

Section: Introductionmentioning

confidence: 99%

Divagations about the periodic table: Boolean hypercube and quantum similarity connections

Carbó‐Dorca

Chakraborty

2019

J Comput Chem

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In this study, several simple aspects associated with the periodic table (PT) of the elements are commented. First, the connection of the PT with the structure of a seven‐dimensional Boolean hypercube leads afterward to discuss the nature of those PT elements bearing prime atomic numbers. Second, the use of quantum similarity (QS) to obtain an alternative insight on the PT element relations will be also developed. The foundation of the second part starts admitting that any element of the PT can be attached to a schematic electronic density function, constructed with a single Gaussian function: a Gaussian atomic density function, allowing to consider the PT elements as a set of quantum objects, and permits a straightforward construction of a QS matrix. Such QS scheme can be applied to the whole PT or to any subset of it. Manipulation of the QS matrices attached to any quantum object set allows the evaluation of statistical‐like values, acting as coordinates to numerically or graphically represent the chosen PT atomic element sets. © 2019 Wiley Periodicals, Inc.

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Section: Introductionmentioning

confidence: 99%

Divagations about the periodic table: Boolean hypercube and quantum similarity connections

Carbó‐Dorca

Chakraborty

2019

J Comput Chem

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“…All of these features could help chemists better navigate the chemical space looking for patterns, or even allowing the entirety of calculus to be applied to a space of molecules. It is no wonder, then, that there is an ongoing effort to establish a reliable and general measure of similarity …”

Section: Introductionmentioning

confidence: 99%

Efficient algorithm for expanding theoretical electron densities in canterakis–zernike functions

2018

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An algorithm for the efficient computation of Canterakis–Zernike moments of theoretically computed molecular electron densities and rotationally invariant Fingerprint indices derived from them is reported. The algorithm is suitable for any density expressed in terms of Gaussian‐ or Slater‐type functions within the Linear Combination of Atomic Orbitals framework at any level of computation. Electron density is expressed as a one‐center expansion of real regular spherical harmonics times radial factors by means of translation techniques, which facilitates the efficient computation of the moments in terms of a single one‐dimension numerical integration. The performance of the algorithm is analyzed showing that the computation of radial factors in the quadrature points is responsible for almost all computational time. The procedure is applicable to any density obtained with standard packages for molecular structure calculations. © 2018 Wiley Periodicals, Inc.

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“…First, one can hope that theoretical descriptors based on quantum similarity (QS) [17][18][19][20][21][22][23][24] and the Density Functional Theory (DFT) [25] can be used to get insights into the factors determining exact nature of the biological activity and selectivity of cholinesterase/monoamine oxidase inhibition and its interactions or at least trends, as to what factors affect the structural properties of these inhibitors molecules.…”

Section: Introductionmentioning

confidence: 99%

“…The similarity index concept was originally proposed from the perspective of quantum chemistry by Carbó and coworkers [17][18][19][20][21][22][23][24]. Similarity concepts is an omnipresent concept that permeates almost every chemistry field and other scientific fields such as physics, biology, and biochemistry among others.…”

Section: Introductionmentioning

confidence: 99%

“…From the similarity or dissimilarity concept it is possible to obtain vital information of molecular designers, who are molecular designers within the drugdevelopment context, and the molecular similarity formalism has been proved to be one of the most significant computational tools that can be used to supply novel design ideas in order to get new drugs. The present work is concerned with such methodology that is based on similarity indexes computed from molecular fields using Carbó approach [17][18][19][20][21][22][23][24].…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Scale Alpha and Beta of Quantitative Convergence and Chemical Reactivity Analysis in Dual Cholinesterase/Monoamine Oxidase Inhibitors for the Alzheimer Disease Treatment Using Density Functional Theory (DFT)

Morales-Bayuelo

Baldiris

Vivas‐Reyes

2013

Journal of Theoretical Chemistry

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Molecular quantum similarity descriptors and Density Functional Theory (DFT) based reactivity descriptors were studied for a series of cholinesterase/monoamine oxidase inhibitors used for the Alzheimer's disease treatment (AD). This theoretical study is expected to shed some light onto some molecular aspects that could contribute to the knowledge of the molecular mechanics behind interactions of these molecules with acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE), as well as with monoamine oxidase (MAO) A and B. The Topogeometrical Superposition Algorithm to handle flexible molecules (TGSA-Flex) alignment method was used to solve the problem of the relative orientation in the quantum similarity (QS) field. Using the molecular quantum similarity (MQS) field and reactivity descriptors supported in the DFT was possible the quantification of the steric and electrostatic effects through of the Coulomb and Overlap quantitative convergence scales (alpha and beta). In addition, an analysis of reactivity indexes is development, using global and local descriptors, identifying the binding sites and selectivity in the (cholinesterase/monoamine oxidase) inhibitors, understanding the retrodonor process, and showing new insight for drugs design in a disease of difficult control as Alzheimer.

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EMP as a similarity measure: a geometric point of view

Cited by 13 publications

References 42 publications

Divagations about the periodic table: Boolean hypercube and quantum similarity connections

Divagations about the periodic table: Boolean hypercube and quantum similarity connections

Efficient algorithm for expanding theoretical electron densities in canterakis–zernike functions

Scale Alpha and Beta of Quantitative Convergence and Chemical Reactivity Analysis in Dual Cholinesterase/Monoamine Oxidase Inhibitors for the Alzheimer Disease Treatment Using Density Functional Theory (DFT)

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