List of works - Ernesto Estrada

3D connectivity indices in QSPR/QSAR studies.

scientific article published in May 2001

A modelling assessment of the atmospheric fate of volatile methyl siloxanes and their reaction products.

scientific article published on December 2004

A novel approach for the virtual screening and rational design of anticancer compounds.

scientific article published in May 2000

A protein folding degree measure and its dependence on crystal packing, protein size, secondary structure, and domain structural class

scientific article published in July 2004

An integrated in silico analysis of drug-binding to human serum albumin.

scientific article published on November 2006

Automatic extraction of structural alerts for predicting chromosome aberrations of organic compounds

scientific article published on 17 February 2006

Characterization of the amino acid contribution to the folding degree of proteins

scientific article published in March 2004

Combination of 2D-, 3D-connectivity and quantum chemical descriptors in QSPR. Complexation of alpha- and beta-cyclodextrin with benzene derivatives.

scientific article published in November 2001

Combinatorial study of degree assortativity in networks

scientific article published on 17 October 2011

Communicability and multipartite structures in complex networks at negative absolute temperatures.

scientific article published on 8 August 2008

Communicability angles reveal critical edges for network consensus dynamics. ⬇️

scientific article published on 19 November 2015

Communicability distance reveals hidden patterns of Alzheimer's disease

scientific article published on 01 November 2020

Communicability geometry captures traffic flows in cities

scientific article published on 20 August 2018

Communicability in complex networks

scientific article published on 11 March 2008

Communicability in temporal networks

scientific article published on 17 October 2013

Communicability reveals a transition to coordinated behavior in multiplex networks

scientific article published on 30 April 2014

Community detection based on network communicability.

scientific article

Complex biomolecular networks: challenges and opportunities

scientific article published on 01 November 2012

Complex networks in the Euclidean space of communicability distances

scientific article published on 19 June 2012

Computer-aided knowledge generation for understanding skin sensitization mechanisms: the TOPS-MODE approach

scientific article

Continuous symmetry numbers and entropy

scientific article published on 01 April 2003

Creating molecular diversity from antioxidants in Brazilian propolis. Combination of TOPS-MODE QSAR and virtual structure generation

article

Effect of protein backbone folding on the stability of protein-ligand complexes

scientific article published on 01 January 2006

Epidemic spreading in networks with nonrandom long-range interactions.

scientific article published on 16 September 2011

Epidemic spreading in random rectangular networks ⬇️

scientific article published on 28 November 2016

Folding degrees of azurins and pseudoazurins. Implications for structure and function

scientific article published on 06 October 2005

Food webs robustness to biodiversity loss: the roles of connectance, expansibility and degree distribution

scientific article

Fractional diffusion on the human proteome as an alternative to the multi-organ damage of SARS-CoV-2

scientific article published on 01 August 2020

Generalized topological indices. Modeling gas-phase rate coefficients of atmospheric relevance

scientific article published on 08 May 2007

Generalized walks-based centrality measures for complex biological networks.

scientific article published on 18 January 2010

How peer pressure shapes consensus, leadership, and innovations in social groups

scientific article

How the parts organize in the whole? A top-down view of molecular descriptors and properties for QSAR and drug design.

scientific article published on March 2008

Improvement of water solubility of sulfamethizole through its complexation with beta- and hydroxypropyl-beta-cyclodextrin. Characterization of the interaction in solution and in solid state.

scientific article published in June 2001

In silico studies for the rational discovery of anticonvulsant compounds

scientific article published on 01 December 2000

In silico studies toward the discovery of new anti-HIV nucleoside compounds through the use of TOPS-MODE and 2D/3D connectivity indices. 2. Purine derivatives

scientific article

In silico studies toward the discovery of new anti-HIV nucleoside compounds with the use of TOPS-MODE and 2D/3D connectivity indices. 1. Pyrimidyl derivatives.

scientific article published in September 2002

Influence of long-range interactions on quantum interference in molecular conduction. A tight-binding (Hückel) approach

scientific article published on 01 May 2019

Information mobility in complex networks.

scientific article published on 5 August 2009

Mathematical modelling for sustainable aphid control in agriculture via intercropping

scientific article published on 19 June 2019

Modeling chromatographic parameters by a novel graph theoretical sub-structural approach.

scientific article published in October 1999

Molecular modeling (MM2 and PM3) and experimental (NMR and thermal analysis) studies on the inclusion complex of salbutamol and beta-cyclodextrin

scientific article published on 01 December 2000

Novel local (fragment-based) topological molecular descriptors for QSpr/QSAR and molecular design.

scientific article

Order from chaos: observing hormesis at the proteome level

scientific article published on 01 November 2005

Point scattering: a new geometric invariant with applications from (nano)clusters to biomolecules.

scientific article

Predicting infinite dilution activity coefficients of organic compounds in water by quantum-connectivity descriptors

scientific article published on 01 September 2006

Protein bipartivity and essentiality in the yeast protein-protein interaction network

scientific article published on 01 September 2006

Quantifying network heterogeneity

scientific article

Quantitative structure-toxicity relationships using TOPS-MODE. 3. Structural factors influencing the permeability of commercial solvents through living human skin.

scientific article

Quantum Interference, Graphs, Walks, and Polynomials.

scientific article published on 9 April 2018

Quantum-chemical foundations of the topological substructural molecular design

scientific article published on 20 May 2008

Quantum-connectivity descriptors in modeling solubility of environmentally important organic compounds

scientific article published on 01 November 2004

Random rectangular graphs ⬇️

scientific article published on 21 April 2015

Rational design and first principles studies toward the discovery of a small and versatile proton sponge

scientific article published on 01 March 2006

Simplex optimization of generalized topological index (GTI-simplex): a unified approach to optimize QSPR models

scientific article published on 01 November 2005

Structural contributions of substrates to their binding to P-Glycoprotein. A TOPS-MODE approach.

scientific article

Structure-mutagenicity relationships in 2-furylethylene derivatives. A molecular orbital study of the role of nitro groups

scientific article published on 01 December 1998

Subgraph centrality in complex networks

scientific article

Synchronizability of random rectangular graphs

scientific article

Synthesis of compounds with antiproliferative activity as analogues of prenylated natural products existing in Brazilian propolis.

scientific article published on 27 January 2006

Tight-binding "dihedral orbitals" approach to the degree of folding of macromolecular chains

scientific article published on 08 November 2007

Topological Analysis of SARS CoV-2 Main Protease

scientific article published on 06 April 2020

Topological analysis of SARS CoV-2 main protease

scientific article published on 01 June 2020

Topological structural classes of complex networks.

scientific article published on 19 January 2007

Universality in protein residue networks.

scientific article published on March 2010

Utility of nuclear magnetic resonance spectroscopy to characterize the structure of dexamethasone sodium phosphate inclusion complexes with cyclodextrins in solution and to analyze potential competitive effects.

scientific article

Virtual identification of essential proteins within the protein interaction network of yeast

scientific article published on 01 January 2006

Walk-based measure of balance in signed networks: detecting lack of balance in social networks

scientific article published on 3 October 2014

What are the limits of applicability for graph theoretic descriptors in QSPR/QSAR? Modeling dipole moments of aromatic compounds with TOPS-MODE descriptors

scientific article

What is a Complex System, After All?

scientific article published in 2023

List of works by Ernesto Estrada

3D connectivity indices in QSPR/QSAR studies.

A modelling assessment of the atmospheric fate of volatile methyl siloxanes and their reaction products.

A novel approach for the virtual screening and rational design of anticancer compounds.

A protein folding degree measure and its dependence on crystal packing, protein size, secondary structure, and domain structural class

An integrated in silico analysis of drug-binding to human serum albumin.

Automatic extraction of structural alerts for predicting chromosome aberrations of organic compounds

Characterization of the amino acid contribution to the folding degree of proteins

Combination of 2D-, 3D-connectivity and quantum chemical descriptors in QSPR. Complexation of alpha- and beta-cyclodextrin with benzene derivatives.

Combinatorial study of degree assortativity in networks

Communicability and multipartite structures in complex networks at negative absolute temperatures.

Communicability angles reveal critical edges for network consensus dynamics. ⬇️

Communicability distance reveals hidden patterns of Alzheimer's disease

Communicability geometry captures traffic flows in cities

Communicability in complex networks

Communicability in temporal networks

Communicability reveals a transition to coordinated behavior in multiplex networks

Community detection based on network communicability.

Complex biomolecular networks: challenges and opportunities

Complex networks in the Euclidean space of communicability distances

Computer-aided knowledge generation for understanding skin sensitization mechanisms: the TOPS-MODE approach

Continuous symmetry numbers and entropy

Creating molecular diversity from antioxidants in Brazilian propolis. Combination of TOPS-MODE QSAR and virtual structure generation

Effect of protein backbone folding on the stability of protein-ligand complexes

Epidemic spreading in networks with nonrandom long-range interactions.

Epidemic spreading in random rectangular networks ⬇️

Folding degrees of azurins and pseudoazurins. Implications for structure and function

Food webs robustness to biodiversity loss: the roles of connectance, expansibility and degree distribution

Fractional diffusion on the human proteome as an alternative to the multi-organ damage of SARS-CoV-2

Generalized topological indices. Modeling gas-phase rate coefficients of atmospheric relevance

Generalized walks-based centrality measures for complex biological networks.

How peer pressure shapes consensus, leadership, and innovations in social groups

How the parts organize in the whole? A top-down view of molecular descriptors and properties for QSAR and drug design.

Improvement of water solubility of sulfamethizole through its complexation with beta- and hydroxypropyl-beta-cyclodextrin. Characterization of the interaction in solution and in solid state.

In silico studies for the rational discovery of anticonvulsant compounds

In silico studies toward the discovery of new anti-HIV nucleoside compounds through the use of TOPS-MODE and 2D/3D connectivity indices. 2. Purine derivatives

In silico studies toward the discovery of new anti-HIV nucleoside compounds with the use of TOPS-MODE and 2D/3D connectivity indices. 1. Pyrimidyl derivatives.

Influence of long-range interactions on quantum interference in molecular conduction. A tight-binding (Hückel) approach

Information mobility in complex networks.

Mathematical modelling for sustainable aphid control in agriculture via intercropping

Modeling chromatographic parameters by a novel graph theoretical sub-structural approach.

Molecular modeling (MM2 and PM3) and experimental (NMR and thermal analysis) studies on the inclusion complex of salbutamol and beta-cyclodextrin

Novel local (fragment-based) topological molecular descriptors for QSpr/QSAR and molecular design.

Order from chaos: observing hormesis at the proteome level

Point scattering: a new geometric invariant with applications from (nano)clusters to biomolecules.

Predicting infinite dilution activity coefficients of organic compounds in water by quantum-connectivity descriptors

Protein bipartivity and essentiality in the yeast protein-protein interaction network

Quantifying network heterogeneity

Quantitative structure-toxicity relationships using TOPS-MODE. 3. Structural factors influencing the permeability of commercial solvents through living human skin.

Quantum Interference, Graphs, Walks, and Polynomials.

Quantum-chemical foundations of the topological substructural molecular design

Quantum-connectivity descriptors in modeling solubility of environmentally important organic compounds

Random rectangular graphs ⬇️

Rational design and first principles studies toward the discovery of a small and versatile proton sponge

Simplex optimization of generalized topological index (GTI-simplex): a unified approach to optimize QSPR models

Structural contributions of substrates to their binding to P-Glycoprotein. A TOPS-MODE approach.

Structure-mutagenicity relationships in 2-furylethylene derivatives. A molecular orbital study of the role of nitro groups

Subgraph centrality in complex networks

Synchronizability of random rectangular graphs

Synthesis of compounds with antiproliferative activity as analogues of prenylated natural products existing in Brazilian propolis.

Tight-binding "dihedral orbitals" approach to the degree of folding of macromolecular chains

Topological Analysis of SARS CoV-2 Main Protease

Topological analysis of SARS CoV-2 main protease

Topological structural classes of complex networks.

Universality in protein residue networks.

Utility of nuclear magnetic resonance spectroscopy to characterize the structure of dexamethasone sodium phosphate inclusion complexes with cyclodextrins in solution and to analyze potential competitive effects.

Virtual identification of essential proteins within the protein interaction network of yeast

Walk-based measure of balance in signed networks: detecting lack of balance in social networks

What are the limits of applicability for graph theoretic descriptors in QSPR/QSAR? Modeling dipole moments of aromatic compounds with TOPS-MODE descriptors

What is a Complex System, After All?