about
Quantifying network heterogeneityPoint scattering: a new geometric invariant with applications from (nano)clusters to biomolecules.Community detection based on network communicability.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.Food webs robustness to biodiversity loss: the roles of connectance, expansibility and degree distribution.Structural contributions of substrates to their binding to P-Glycoprotein. A TOPS-MODE approach.Novel local (fragment-based) topological molecular descriptors for QSpr/QSAR and molecular design.How the parts organize in the whole? A top-down view of molecular descriptors and properties for QSAR and drug design.Universality in protein residue networks.Communicability angles reveal critical edges for network consensus dynamics.An integrated in silico analysis of drug-binding to human serum albumin.Synthesis of compounds with antiproliferative activity as analogues of prenylated natural products existing in Brazilian propolis.Epidemic spreading in random rectangular networks.A modelling assessment of the atmospheric fate of volatile methyl siloxanes and their reaction products.How peer pressure shapes consensus, leadership, and innovations in social groupsA novel approach for the virtual screening and rational design of anticancer compounds.3D connectivity indices in QSPR/QSAR studies.Combination of 2D-, 3D-connectivity and quantum chemical descriptors in QSPR. Complexation of alpha- and beta-cyclodextrin with benzene derivatives.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.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.What are the limits of applicability for graph theoretic descriptors in QSPR/QSAR? Modeling dipole moments of aromatic compounds with TOPS-MODE descriptors.Epidemic spreading in networks with nonrandom long-range interactions.Complex networks in the Euclidean space of communicability distances.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.Automatic extraction of structural alerts for predicting chromosome aberrations of organic compounds.A protein folding degree measure and its dependence on crystal packing, protein size, secondary structure, and domain structural class.Computer-aided knowledge generation for understanding skin sensitization mechanisms: the TOPS-MODE approach.Characterization of the amino acid contribution to the folding degree of proteins.Synchronizability of random rectangular graphs.Random rectangular graphs.Walk-based measure of balance in signed networks: detecting lack of balance in social networks.Communicability reveals a transition to coordinated behavior in multiplex networks.Communicability in temporal networks.Combinatorial study of degree assortativity in networks.Modeling chromatographic parameters by a novel graph theoretical sub-structural approach.Topological structural classes of complex networks.Generalized walks-based centrality measures for complex biological networks.Information mobility in complex networks.Communicability and multipartite structures in complex networks at negative absolute temperatures.Quantitative structure-toxicity relationships using TOPS-MODE. 3. Structural factors influencing the permeability of commercial solvents through living human skin.
P50
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P50
description
hulumtues
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researcher
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wetenschapper
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հետազոտող
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name
Ernesto Estrada
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Ernesto Estrada
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Ernesto Estrada
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Ernesto Estrada
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Ernesto Estrada
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Ernesto Estrada
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Ernesto Estrada
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Ernesto Estrada
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Ernesto Estrada
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Ernesto Estrada
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Ernesto Estrada
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Ernesto Estrada
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Ernesto Estrada
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Ernesto Estrada
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Ernesto Estrada
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P106
P21
P31
P496
0000-0002-3066-7418
P5008
P5463
Estrada_Ernesto