Man

Julio Miguel Caballero Ruiz

Full Professor

Universidad de Talca

Talca, Chile

Líneas de Investigación


Molecular modeling, computational biochemistry of ligand-protein interactions, pharmaceutical modeling, enzyme catalysis

Educación

  •  doctor en ciencias aplicadas, UNIVERSIDAD DE TALCA. Chile, 2012

Experiencia Académica

  •   Profesor Asociado Full Time

    Universidad de Talca

    Facultad de Ingenieria

    Talca, Chile

    2013 - 2020

  •   Profesor Asistente Full Time

    Universidad de Talca

    Facultad de Ingenieria

    Talca, Chile

    2012 - 2013

  •   Profesor Titular Full Time

    UNIVERSIDAD DE TALCA

    Facultad de Ingenieria

    talca, Chile

    2020 - A la fecha

Experiencia Profesional

  •   jefe de departamento Full Time

    Universidad de Talca

    Talca, Chile

    2013 - A la fecha

Formación de Capital Humano


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• 2011: Co-tutor of the work of Camila Daniela Muñoz Gutierrez “Estudio computacional de las interacciones entre el receptor VEGFR2 y derivados de semaxanib”, thesis for the degree of engineer in Bioinformatics, Universidad de Talca.
• 2012: Co-tutor of the work of Flavia Soto Salazar “Modelamiento molecular del factor de transcripción ANAC042 y su unión a distintos elementos cis-regulatorios en el ADN” thesis for the degree of engineer in Bioinformatics, Universidad de Talca.
• 2012: Co-tutor of the work of Ingrid Araya Durán “Estudio de la energía de unión y selectividad de inhibidores de CDK2/CDK4: Energía de interacción QM/MM como descriptor de actividad biológica” thesis for the degree of engineer in Bioinformatics, Universidad de Talca.
• 2013: Co-tutor of the work of Camila Navas Mondaca “Estudio computacional de las interacciones CDK2-ligando: Búsqueda de nuevos descriptores electrostáticos a partir de cálculos híbridos QM/MM y MM-GBSA” thesis for the degree of engineer in Bioinformatics, Universidad de Talca.
• 2013: Tutor of the work of Osvaldo Andres Yañez Osses “Estudio computacional de la distribución del fluoróforo 7-[(6-bromohexilo)oxi]-2H-2-cromenona en una bicapa lipídica por dinámica molecular” thesis for the degree of engineer in Bioinformatics, Universidad de Talca.
• 2014: Co-tutor of the work of Natalia Muñoz Mardones “Parametrización de moléculas orgánicas y análisis de su interacción mediante técnicas de química cuántica y dinámica molecular” thesis for the degree of engineer in Bioinformatics, Universidad de Talca.
• 2015: Tutor of the work of Luis Cortes “Estudio de la energía de unión y selectividad de inhibidores de acetilcolinesterasa” thesis for the degree of engineer in Bioinformatics, Universidad de Talca.
• 2015: Tutor of the work of Daniela Ester Caceres Rojas “Estudio de la interacción de la fosfodiesterasa 3 con sus inhibidores usando métodos de modelación molecular” thesis for the degree of engineer in Bioinformatics, Universidad de Talca.
• 2016: Tutor of the work of Fabian Ignacio Gonzalez Norambuena “Estudio termodinámico de la interacción proteína-substrato de la proteína PKA con mutantes de Kemptide que contienen homoarginina” thesis for the degree of engineer in Bioinformatics, Universidad de Talca.
• 2018: Tutor of the work of Hector Montecino Garrido “Diseño computacional de inhibidores de enzima convertidora de angiotensina (ECA) selectivos a partir de fármacos no selectivos” thesis for the degree of engineer in Bioinformatics, Universidad de Talca.
• 2019: Tutor of the work of Sergio Rodrigo Alfaro Alfaro “Búsqueda de inhibidores derivados de trandolaprilat selectivos para la ECA mediante el uso de diseño de novo” thesis for the degree of engineer in Bioinformatics, Universidad de Talca.
• 2020: Co-tutor of the work of Benjamín Gustavo Pino Ramírez “Predicción de estabilidad de proteínas mutantes usando Vectores de Autocorrelación de Secuencia de Aminoácidos (AASA) y Machine learning
” thesis for the degree of engineer civil in Computing, Universidad de Talca.

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• 2015: Co-tutor of the PhD of Karel Mena Ulecia. “Modelación de la afinidad entre la Enzima Proteina Quinasa A (PKA) y sus sustratos peptídicos mediante métodos de Dinámica Molecular” PhD Program “Fisicoquimica Molecular”, Universidad Andres Bello, Chile.
• 2015: Tutor of the PhD of Pedro de la Torre Márquez. “Síntesis asistida y caracterización de derivados de tipo heteroaril-acrilonitrilo y sus aplicaciones en sistemas biológicos” PhD Program “Doctorado en Ciencias Aplicadas”, Universidad de Talca, Chile.
• 2016: Co-tutor of the PhD of David Ramirez. “Study and discovery of TASK-potassium channel modulators: A theoretical and experimental approach” PhD Program “Doctorado en Ciencias Aplicadas”, Universidad de Talca, Chile.
• 2017: Tutor of the PhD of Camila Daniela Muñoz Gutierrez. “Estudios de actividad anti-plaquetaria de productos naturales derivados de Solanum lycopersicum L” PhD Program “Doctorado en Ciencias Aplicadas”, Universidad de Talca, Chile.
• 2019: Co-tutor of the PhD of Liudis Leidy Pino Ramos. “Phenolic, oxylipin and fatty acid profiles of the Chilean hazelnut (Gevuina avellana): Antioxidant activity and inhibition of pro-inflammatory and metabolic syndrome- associated enzymes” PhD Program “Doctorado en Ciencias Aplicadas”, Universidad de Talca, Chile.
• 2020: Tutor of the PhD of Luis Joseph Prent Peñaloza. “Diseño, síntesis multicomponente y evaluación biológica de nuevos derivados de péptido-miméticos frente al sitio activo de cada dominio de la enzima convertidora de angiotensina I” PhD Program “Doctorado en Ciencias Aplicadas”, Universidad de Talca, Chile.
• 2020: Tutor of the PhD of José Luís Velázquez Libera. “Identificación de mecanismos de catálisis de la arginasa I del humano.” PhD Program “Doctorado en Ciencias Aplicadas”, Universidad de Talca, Chile.
• Tutor of the PhD of Ricelia González Serpa. “Obtención de una biblioteca de nuevos depsipéptidos, peptoides y derivados de los dipéptidos GF, GY, GW mediante reacciones multicomponentes y su potencial bioactividad..” PhD Program ““Doctorado en Ciencias, mención Investigación y Desarrollo de Productos Bioactivos””, Universidad de Talca, Chile.

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• 2012-2013: Sponsor of the postdoctorade researcher FONDECYT # 3130500, Edison Humberto Osorio López. “Catálisis enzimatica en la proteina quinasa PKA”
• 2013-2015: Sponsor of the postdoctorade researcher FONDECYT # 3140288, Horacio Poblete Vilches. “Study of the structural determinants that control the operation of the Na+/ K+ pump”
• 2014-2017: Sponsor of the postdoctorade researcher FONDECYT # 3150041, Juliana Murillo López. “Estudio catalítico e inhibitorio en la proteína Fosfofructoquinasa-2”
• 2014-2017: Sponsor of the postdoctorade researcher FONDECYT # 3150035, Alejandro Morales Bayuelo. “Modelación de las estructuras tridimensionales de las proteínas quinasas involucradas en tuberculosis y la malaria: búsqueda del farmacóforo de sus inhibidores ATP competitivos”
• 2017-2020: Sponsor of the postdoctorade researcher FONDECYT # 3170003, Alexander Fernández de la Torre. “Diseño, síntesis y evaluación biológica de una nueva librería de compuestos fosfono-peptidomiméticos como inhibidores de la enzima Pseudomona elastasa (LasB)”
• 2017-2020: Sponsor of the postdoctorade researcher FONDECYT # 3170107, Erix Wiliam Hernández Rodríguez. “Modelación computacional de capacidades para la producción fotosensibilizada de oxígeno singlete en rodopsinas mutantes asociadas a degeneración retiniana”
• 2017-2020: Sponsor of the postdoctorade researcher FONDECYT # 3170909, Fabián Andrés Ávila Salas. “Diseño racional, síntesis y evaluación de nuevas nanoformulaciones basadas en polímeros para liberación controlada de feromonas sexuales de Lobesia botrana a través de una estrategia híbrida in-silico/experimental”
• 2018-2021: Sponsor of the postdoctorade researcher FONDECYT # 3180193, Francisco Adasme Carreño. “Derivation of amino acid structural propensities from theoretical potentials for protein structure prediction”


Premios y Distinciones

  •   Bioorganic and Medicinal Chemistry most cited paper 2005-2008 award

    journal "Bioorganic and Medicinal Chemistry"

    Reino Unido, 2009

    Bioorganic and Medicinal Chemistry most cited paper 2005-2008 award to Fernández Caballero, Helguera, Castro and González. Bioorg. Med. Chem. 2005, 13, 3269-3277

  •   Bioorganic and Medicinal Chemistry most cited paper 2005-2008 award

    journal "Bioorganic and Medicinal Chemistry"

    Reino Unido, 2009

    Bioorganic and Medicinal Chemistry most cited paper 2005-2008 award to Fernández and Caballero, Bioorg. Med. Chem. 2006, 14, 280-294.

  •   FONDECYT Regular # 1130141

    COMISION NACIONAL DE INVESTIGACION CIENTIFICA Y TECNOLOGICA

    Chile, 2013

    ‘Insights into the structural basis of the interactions between cAMP-dependent protein kinase (PKA) and its substrates. Development of predictive molecular models and testing in the study of the interactions between PKA and potassium channel AKT2’ 2013-2016, (Main researcher)

  •   FONDECYT Regular # 1130216

    COMISION NACIONAL DE INVESTIGACION CIENTIFICA Y TECNOLOGICA

    Chile, 2013

    ‘Research on Mechanisms of Antiplatelet Action of Adenosine and other Bioactive Compounds from Solanum lycopersicum L’ 2013-2016, (Coinvestigator)

  •   FONDECYT Regular # 1170718

    COMISION NACIONAL DE INVESTIGACION CIENTIFICA Y TECNOLOGICA

    Chile, 2017

    ‘Design and synthesis of angiotensin-converting enzyme inhibitors using molecular modeling and multicomponent reactions’ 2017-2021, (Main researcher)


 

Article (145)

BitClust: Fast Geometrical Clustering of Long Molecular Dynamics Simulations
Continental and Antarctic Lichens: isolation, identification and molecular modeling of the depside tenuiorin from the Antarctic lichen Umbilicaria antarctica as tau protein inhibitor
Identification of Mycobacterium tuberculosis CtpF as a target for designing new antituberculous compounds
LigRMSD: a web server for automatic structure matching and RMSD calculations among identical and similar compounds in protein-ligand docking
New Insights into the Opening of the Occluded Ligand-Binding Pocket of Sigma1 Receptor: Binding of a Novel Bivalent RC-33 Derivative
On the Nature of the Enzyme-Substrate Complex and the Reaction Mechanism in Human Arginase I. A Combined Molecular Dynamics and QM/MM Study
Quality Threshold Clustering of Molecular Dynamics: A Word of Caution
A study of the cis-trans isomerization preference of N-alkylated peptides containing phosphorus in the side chain and backbone
Chalcone derivatives as non-canonical ligands of TRPV1
Discovery of Novel TASK-3 Channel Blockers Using a Pharmacophore-Based Virtual Screening
Docking, Interaction Fingerprint, and Three-Dimensional Quantitative Structure-Activity Relationship (3D-QSAR) of Sigma1 Receptor Ligands, Analogs of the Neuroprotective Agent RC-33
Estimation of 2D autocorrelation descriptors and 2D Monte Carlo descriptors as a tool to build up predictive models for acetylcholinesterase (AChE) inhibitory activity
Estimation of 2D autocorrelation descriptors and 2D Monte Carlo descriptors as a tool to build up predictive models for acetylcholinesterase (AChE) inhibitory activity.
Mechanistic insights into the phosphoryl transfer reaction in cyclin-dependent kinase 2: A QM/MM study
Omega hydroxylated JA-Ile is an endogenous bioactive jasmonate that signals through the canonical jasmonate signaling pathway
Rationalizing the stability and interactions of 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 2-hydroxy-3,5-dinitrobenzoate salt
Structural Requirements of N-alpha-Mercaptoacetyl Dipeptide (NAMdP) Inhibitors of Pseudomonas Aeruginosa Virulence Factor LasB: 3D-QSAR, Molecular Docking, and Interaction Fingerprint Studies
Studying the phosphoryl transfer mechanism of the E. coli phosphofructokinase-2: from X-ray structure to quantum mechanics/molecular mechanics simulations
Studying the phosphoryl transfer mechanism of the E. coli phosphofructokinase-2=> from X-ray structure to quantum mechanics/molecular mechanics simulations.
Synthesis of diN-Substituted Glycyl-Phenylalanine Derivatives by Using Ugi Four Component Reaction and Their Potential as Acetylcholinesterase Inhibitors
Adenosine A(2A) receptor agonists with potent antiplatelet activity
Adenosine A2A receptor agonists with potent antiplatelet activity
Analyses of synthetic N-Acyl Dopamine derivatives reveal differential structural requirements for their anti-inflammatory and transient receptor potential channel of the vanilloid receptor subfamily subtype 1 (TRPV1) activating properties
Analyses of synthetic N-Acyl Dopamine derivatives reveal differential structural requirements for their anti-inflammatory and transient receptor potential channel of the vanilloid receptor subfamily subtype 1 (TRPV1) activating properties.
Analyses of Synthetic N-Acyl Dopamine Derivatives Revealing Different Structural Requirements for Their Anti-inflammatory and Transient-Receptor-Potential-Channel-of-the-Vanilloid-Receptor-Subfamily-Subtype-1 (TRPV1)-Activating Properties
Computational studies of snake venom toxins
Energetic differences between non-domain-swapped and domain-swapped chain connectivities in the K2P potassium channel TRAAK.
Folding and lipid composition determine membrane interaction of the disordered protein COR15A.
In-Silico Design, Synthesis and Evaluation of a Nanostructured Hydrogel as a Dimethoate Removal Agent
Insights into the structural requirements of 2(S)-amino-6-boronohexanoic acid derivatives as arginase I inhibitors=> 3D-QSAR, docking, and interaction fingerprint studies.
Is It Reliable to Take the Molecular Docking Top Scoring Position as the Best Solution without Considering Available Structural Data?
Mycobacterium tuberculosis serine/threonine protein kinases=> structural information for the design of their specific ATP-competitive inhibitors.
Study of the affinity between the protein kinase PKA and homoarginine-containing peptides derived from kemptide: Free energy perturbation (FEP) calculations
Docking and quantitative structure-activity relationship of bi-cyclic heteroaromatic pyridazinone and pyrazolone derivatives as phosphodiesterase 3A (PDE3A) inhibitors
Docking and quantitative structure–activity relationship of bicyclic heteroaromatic pyridazinone and pyrazolone derivatives as phosphodiesterase 3A (PDE3A) inhibitors.
Predicting the stability of human lysozyme mutants using the tree-based classifier TTOSOM
Rosmarinic acid prevents fibrillization and diminishes vibrational modes associated to beta sheet in tau protein linked to Alzheimer's disease
Structure-Based Discovery of Potential Two-Pore-Domain Potassium Channel Task-3 (K(2P)9.1) Modulators
Study of the interactions between Edaglitazone and Ciglitazone with PPAR gamma and their antiplatelet profile
Study of the interactions between Edaglitazone and Ciglitazone with PPAR? and their antiplatelet profile.
Study of the interactions between Edaglitazone and Ciglitazone with PPAR? and their antiplatelet profile.
The receptor-like pseudokinase MRH1 interacts with the voltage-gated potassium channel AKT2
Computational study of the binding orientation and affinity of PPARγ agonists: inclusion of ligand-induced fit by cross-docking
Crystal structure of (E)-2-(benzo[d]thiazol-2-yl)-3-(pyridin-3-yl)acrylonitrile)
Direct and Auger Electron-Induced, Single- and Double-Strand Breaks on Plasmid DNA Caused by 99mTc-Labeled Pyrene Derivatives and the Effect of Bonding Distance
Flavonoids as CDK1 Inhibitors: Insights in Their Binding Orientations and Structure-Activity Relationship
HQSAR and molecular docking studies of furanyl derivatives as adenosine A2A receptor antagonists
Is it reliable to use common molecular docking methods for comparing the binding affinities of enantiomer pairs for their protein target?
Molecular dynamics simulations and CD spectroscopy reveal hydration-induced unfolding of the intrinsically disordered LEA proteins COR15A and COR15B from Arabidopsis thaliana
Radiofluorinated N -Octanoyl Dopamine ([ 18 F]F-NOD) as a Tool To Study Tissue Distribution and Elimination of NOD in Vitro and in Vivo
Secondary Metabolites in Ramalina terebrata Detected by UHPLC/ESI/MS/MS and Identification of Parietin as Tau Protein Inhibitor
Structural and Affinity Determinants in the Interaction between Alcohol Acyltransferase from F. x ananassa and Several Alcohol Substrates: A Computational Study
Structural and affinity determinants in the interaction between alcohol acyltransferase from F. x ananassa and several alcohol substrates: A computational study.
Synthesis and in silico analysis of the quantitative structure–activity relationship of heteroaryl-acrylonitriles as AChE inhibitors.
The Dynamic Nonprime Binding of Sampatrilat to the C-Domain of Angiotensin-Converting Enzyme
Analyzing torquoselectivity in electrocyclic ring opening reactions of trans-3,4-dimethylcyclobutene and 3-formylcyclobutene through electronic structure principles
Development of indazolylpyrimidine derivatives as high-affine EphB4 receptor ligands and potential PET radiotracers
New insights into steric and electronic effects in a series of phosphine ligands from the perspective of local quantum similarity using the Fukui function
Optimal graph-based and Simplified Molecular Input Line Entry System-based descriptors for quantitative structure-activity relationship analysis of arylalkylaminoalcohols, arylalkenylamines, and arylalkylamines as sigma(1) receptor ligands
Study of the Differential Activity of Thrombin Inhibitors Using Docking, QSAR, Molecular Dynamics, and MM-GBSA
Understanding the comparative molecular field analysis (CoMFA) in terms of molecular quantum similarity and DFT-based reactivity descriptors
A coumarinylaldoxime as a specific sensor for Cu2+ and its biological application
Chlorogenic Acid Inhibits Human Platelet Activation and Thrombus Formation
Docking and quantitative structure-activity relationship of oxadiazole derivates as inhibitors of GSK3
Easy Identification of Residues Involved on Structural Differences Between Nonphosphorylated and Phosphorylated CDK2-Cyclin A Complexes Using Two-Dimensional Networks
Inhibition of Platelet Activation and Thrombus Formation by Adenosine and Inosine: Studies on Their Relative Contribution and Molecular Modeling
Insights into the Interactions between Maleimide Derivates and GSK3 beta Combining Molecular Docking and QSAR
Minimizing the Risk of Reporting False Aromaticity and Antiaromaticity in Inorganic Heterocycles Following Magnetic Criteria
Performance of the MM/GBSA scoring using a binding site hydrogen bond network-based frame selection: the protein kinase case
Protective mechanisms of adenosine 5 '-monophosphate in platelet activation and thrombus formation
Study of the Affinity between the Protein Kinase PKA and Peptide Substrates Derived from Kemptide Using Molecular Dynamics Simulations and MM/GBSA
Synthesis of coumarin derivatives as fluorescent probes for membrane and cell dynamics studies
Ultrasound-assisted phase-transfer catalysis method in an aqueous medium to promote the Knoevenagel reaction: Advantages over the conventional and microwave-assisted solvent-free/catalyst-free method
3D-QSAR Modeling of Non-peptide Antagonists for the Human Luteinizing Hormone-releasing Hormone Receptor
Association of nicotinic acid with a poly(amidoamine) dendrimer studied by molecular dynamics simulations
Design, synthesis and cellular dynamics studies in membranes of a new coumarin-based "turn-off" fluorescent probe selective for Fe2+
In silico Comparison of Antimycobacterial Natural Products with Known Antituberculosis Drugs
Receptor-Guided Structure-Activity Modeling of Inhibitors of Juvenile Hormone Epoxide Hydrolases
1,3-Dipolar cycloaddition of nitrile imines with alpha,beta-unsaturated lactones, thiolactones and lactams: synthesis of ring-fused pyrazoles
1,3-Dipolar cycloaddition of nitrile imines with alpha,beta-unsaturated lactones, thiolactones and lactams: synthesis of ring-fused pyrazoles
A Novel Class of Selective Acetylcholinesterase Inhibitors: Synthesis and Evaluation of (E)-2-(Benzo[d]thiazol-2-yl)-3-heteroarylacrylonitriles
Docking and quantitative structure-activity relationship studies for imidazo[1,2-a]pyrazines as inhibitors of checkpoint kinase-1
Models of the pharmacophoric pattern and affinity trend of methyl 2-(aminomethyl)-1-phenylcyclopropane-1-carboxylate derivatives as sigma(1) ligands
Study of differences in the VEGFR2 inhibitory activities between semaxanib and SU5205 using 3D-QSAR, docking, and molecular dynamics simulations
Study of Interaction Energies between the PAMAM Dendrimer and Nonsteroidal Anti-Inflammatory Drug Using a Distributed Computational Strategy and Experimental Analysis by ESI-MS/MS
Synthesis of the Indolo[2,3-a]quinolizidine Ring through the Addition of 2-Siloxyfurans to Imines and Intrinsic Reaction Coordinate Calculations
Synthesis, in silico, in vitro, and in vivo investigation of 5-[C-11]methoxy-substituted sunitinib, a tyrosine kinase inhibitor of VEGFR-2
The pH sensor of the plant K+-uptake channel KAT1 is built from a sensory cloud rather than from single key amino acids
1,3-Dipolar Cycloaddition of Nitrile Imines with Cyclic alpha-beta-Unsaturated Ketones: A Regiochemical Route to Ring-Fused Pyrazoles
Binding Studies and Quantitative Structure-Activity Relationship of 3-Amino-1H-Indazoles as Inhibitors of GSK3 beta
Docking and quantitative structure-activity relationship studies for 3-fluoro-4-(pyrrolo[2,1-f][1,2,4]triazin-4-yloxy)aniline, 3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)aniline, and 4-(4-amino-2-fluorophenoxy)-2-pyridinylamine derivatives as c-Met kinase inhibitors
Identification of a potent and selective sigma(1) receptor agonist potentiating NGF-induced neurite outgrowth in PC12 cells
Insights into the structure of urea-like compounds as inhibitors of the juvenile hormone epoxide hydrolase (JHEH) of the tobacco hornworm Manduca sexta: Analysis of the binding modes and structure-activity relationships of the inhibitors by docking and Co
Investigation of the Differences in Activity between Hydroxycycloalkyl N1 Substituted Pyrazole Derivatives As Inhibitors of B-Raf Kinase by Using Docking, Molecular Dynamics, QM/MM, and Fragment-Based De Novo Design: Study of Binding Mode of Diastereomer
3D-QSAR (CoMFA and CoMSIA) and pharmacophore (GALAHAD) studies on the differential inhibition of aldose reductase by flavonoid compounds
Computational Study of the Interactions between Guanine Derivatives and Cyclin-Dependent Kinase 2 (CDK2) by CoMFA and QM/MM
Computational Study on the Interaction of N1 Substituted Pyrazole Derivatives with B-Raf Kinase: An Unusual Water Wire Hydrogen-Bond Network and Novel Interactions at the Entrance of the Active Site
Graphical Representations of Protein Sequences for Alignment-Free Comparative and Predictive Studies. Recognition of Protease Inhibition Pattern from H-Depleted Molecular Graph Representation of Protease Sequences
Quantitative Structure-Activity Relationship of Organosulphur Compounds as Soybean 15-Lipoxygenase Inhibitors Using CoMFA and CoMSIA
A computational ONIOM model for the description of the H-bond interactions between NU2058 analogues and CDK2 active site
Docking and quantitative structure-activity relationship studies for sulfonyl hydrazides as inhibitors of cytosolic human branched-chain amino acid aminotransferase
Inclusion complexes containing poly(epsilon-caprolactone)diol and cyclodextrins. Experimental and theoretical studies
Insights into the Structural Basis of N2 and O6 Substituted Guanine Derivatives as Cyclin-Dependent Kinase 2 (CDK2) Inhibitors: Prediction of the Binding Modes and Potency of the inhibitors by Docking and ONIOM Calculations
2D Autocorrelation, CoMFA, and CoMSIA modeling of protein tyrosine kinases' inhibition by substituted pyrido[2,3-d]pyrimidine derivatives
A CoMSIA study on the adenosine kinase inhibition of pyrrolo[2,3-d]pyrimidine nucleoside analogues
Classification of conformational stability of protein mutants from 3D pseudo-folding graph representation of protein sequences using support vector machines
Docking and Quantitative Structure-Activity Relationship Studies for the Bisphenylbenzimidazole Family of Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase
Modeling of the inhibition of the Intermediate-Conductance Ca2+ Activated K+ Channel (IKCa1) by some Triarylmethanes using quantum chemical properties derived from Ab initio calculations
Proteochemometric modeling of the inhibition complexes of matrix metalloproteinases with N-hydroxy-2-[(phenylsulfonyl)amino]acetamide derivatives using topological autocorrelation interaction matrix and model ensemble averaging
Proteometric modelling of protein conformational stability using amino acid sequence autocorrelation vectors and genetic algorithm-optimised support vector machines
Structural requirements of pyrido[2,3-d]pyrimidin-7-one as CDK4/D inhibitors: 2D autocorrelation, CoMFA and CoMSIA analyses
Study of the interaction between progesterone and beta-cyclodextrin by electrochemical techniques and steered molecular dynamics
Amino acid sequence autocorrelation vectors and Bayesian-regularized genetic neural networks for modeling protein conformational stability: Gene V protein mutants
Analysis of protegrin structure-activity relationships: The structural characteristics important for antimicrobial activity using smoothed amino acid sequence descriptors
Classification of conformational stability of protein mutants from 2D graph representation of protein sequences using support vector machines
Comparative modeling of the conformational stability of chymotrypsin inhibitor 2 protein mutants using amino acid sequence autocorrelation (AASA) and amino acid 3D autocorrelation (AA3DA) vectors and ensembles of Bayesianregularized genetic neural networks
Modeling of the inhibition constant (Ki) of some cruzain ketone-based inhibitors using 2D spatial autocorrelation vectors and data-diverse ensembles of Bayesian-regularized genetic neural networks
Protein radial distribution function (P-RDF) and Bayesian-Regularized Genetic Neural Networks for modeling protein conformational stability: Chymotrypsin inhibitor 2 mutants
Proteometric study of ghrelin receptor function variations upon mutations using Amino Acid Sequence Autocorrelation Vectors and Genetic Algorithm-based Least Square Support Vector Machines
QSAR analysis for heterocyclic antifungals
QSAR modeling of matrix metalloproteinase inhibition by N-hydroxy-alpha-phenylsulfonylacetamide derivatives
QSAR models for predicting the activity of non-peptide luteinizing hormone-releasing hormone (LHRH) antagonists derived from erythromycin A using quantum chemical properties
Quantitative structure-activity relationship of rubiscolin analogues as delta opioid peptides using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA)
Quantitative Structure–Activity Relationship modeling of growth hormone secretagogues agonist activity of some tetrahydroisoquinoline 1-carboxamides
2D Autocorrelation modeling of the negative inotropic activity of Calcium Entry Blockers using Bayesian-Regularized Genetic Neural Networks
2D autocorrelation modelling of the inhibitory activity of cytokinin-derived cyclin-dependent kinase inhibitors
Amino Acid Sequence Autocorrelation vectors and ensembles of Bayesian-Regularized Genetic Neural Networks for prediction of conformational stability of human lysozyme mutants
Bayesian-regularized Genetic Neural Networks applied to the modeling of non-peptide antagonists for the human luteinizing hormone-releasing hormone receptor
Ensembles of Bayesian-regularized Genetic Neural Networks for modeling of acetylcholinesterase inhibition by huprines.
Improved pharmacological properties for superoxide dismutase modified with mannan.
Linear and non-linear modeling of antifungal activity of some heterocyclic ring derivatives using Multiple Linear Regression and Bayesian-Regularized Neural Networks.
Linear and nonlinear QSAR study of N-hydroxy-2-[(phenylsulfonyl)amino]acetamide derivatives as matrix metalloproteinase inhibitors
Modeling of acetylcholinesterase inhibition by tacrine analogues using Bayesian-regularized Genetic Neural Networks and ensemble averaging.
Modeling of activity of cyclic urea HIV-1 protease inhibitors using regularized-Artificial Neural Networks
Modeling of farnesyltransferase inhibition by some thiol and non-thiol peptidomimetic inhibitors using Genetic Neural Networks and RDF approaches
QSAR for non-nucleoside inhibitors of HIV-1 reverse transcriptase
2D autocorrelation modeling of the activity of trihalobenzocycloheptapyridine analogues as farnesyl protein transferase inhibitors
Genetic Neural Network modeling of the selective inhibition of the intermediate-conductance Ca2+-activated K+ channel by some triarylmethanes using topological charge indexes descriptors
Improved anti-inflammatory and pharmacokinetic properties for superoxide dismutase by chemical glycosidation with carboxymethylchitin
Improved pharmacological properties for superoxide dismutase modified with carboxymethylcellulose
Modeling of cyclin-dependent kinase inhibition by 1H-pyrazolo [3,4-d] pyrimidine derivatives using Artificial Neural Network Ensembles
Quantitative structure-activity relationship to predict differential inhibition of aldose reductase by flavonoid compounds
Supramolecular assembly of β-cyclodextrin-modified gold nanoparticles and Cu, Zn-superoxide dismutase on catalase
Effects of β-cyclodextrin-dextran polymer on stability properties of trypsin
Immobilization of adamantane-modified cytochrome C at electrode surfaces through supramolecular interactions

Abstract (2)

Mechanism of antiplatelet action induced by guanosine via increase in camp levels and its antithrombotic activity
Development and preparation of novel carbon-11/fluorine-18 containing radiotracers for non-invasive PET-imaging of EphB4

BookSection (1)

Molecular modeling of tau proline-directed protein kinase (PDPK) inhibitors

BookWhole (1)

Genetic Algorithm Optimization of Bayesian-Regularized Artificial Neural Networks in Drug Design

EditorialMaterial (1)

Protein kinase inhibitors: Current strategies and future prospects

Letter (1)

1-Benzyl-1,2,3,4-Tetrahydro-ss-Carboline as Channel Blocker of N-Methyl-d-Aspartate Receptors

Proyecto (14)

Derivation of amino acid structural propensities from theoretical potentials for protein structure prediction
Design and synthesis of angiotensin-converting enzyme inhibitors using molecular modeling and multicomponent reactions
Diseño racional, síntesis y evaluación de nuevas nanoformulaciones basadas en polímeros para liberación controlada de feromonas sexuales de Lobesia botrana a través de una estrategia híbrida in-silico/experimental
Diseño, síntesis y evaluación biológica de una nueva librería de compuestos fosfono-peptidomiméticos como inhibidores de la enzima Pseudomona elastasa (LasB)
Modelación computacional de capacidades para la producción fotosensibilizada de oxígeno singlete en rodopsinas mutantes asociadas a degeneración retiniana
Renovación del Clúster de Cómputo del Centro de Bioinformática y Simulación Molecular (CBSM) de la Universidad de Talca.
Use and improvement of the SIRAH force field for Coarse-Grained Simulations applied to intermolecular interactions of proteins.
Estudio catalítico e inhibitorio en la proteína Fosfofructoquinasa-2
Modelación de las estructuras tridimensionales de las proteínas quinasas involucradas en tuberculosis y la malaria: búsqueda del farmacóforo de sus inhibidores ATP competitivos
Insights into the structural basis of the interactions between cAMP-dependent protein kinase (PKA) and its substrates. Development of predictive molecular models and testing in the study of the interactions between PKA and potassium channel AKT2
Molecular modeling of late embryogenesis abundant (LEA) proteins in plants
Research on Mechanisms of Antiplatelet Action of Adenosine and other Bioactive Compounds from Solanum lycopersicum L
Study of the structural determinants that control the operation of the Na+/ K+ pump
Catálisis enzimatica en la proteina quinasa PKA

Review (5)

Considerations for docking of selective angiotensin-converting enzyme inhibitors
K-2P channels in plants and animals
Molecular Dynamics of Protein Kinase-Inhibitor Complexes: A Valid Structural Information
Genetic algorithm optimization in drug design QSAR: Bayesian-regularized genetic neural networks (BRGNN) and genetic algorithm-optimized support vectors machines (GA-SVM)
Artificial Neural Networks from MATLAB (R) in Medicinal Chemistry. Bayesian-Regularized Genetic Neural Networks (BRGNN): Application to the Prediction of the Antagonistic Activity Against Human Platelet Thrombin Receptor (PAR-1)
159
Julio Caballero

Full Professor

Departamento de Bioinformática

Universidad de Talca

Talca, Chile

15
Jans Alzate

Associate Professor

Departamento de Bioinformática

UNIVERSIDAD DE TALCA

Talca, Chile

11
Fernando Gonzalez

Titular Professor

Facultad de Ciencias de la Vida

Universidad Andres Bello

Santiago, Chile

10
William Tiznado

Full professor

Chemical Sciences

UNIVERSIDAD ANDRES BELLO

Santiago, Chile

6
David Ramirez

Profesor Asistente

Facultad de Ciencias de la Salud

Universidad Autónoma de Chile

Santiago, Chile

6
Iván Palomo

Hematology Professor

Clinical Biochemistry and Immunohematology

UNIVERSIDAD DE TALCA

Talca, Chile

5
Wendy Gonzalez

Director of the Center for Bioinformatics, Simulations and Modeling (CBSM)

Bioinformática

CENTRO DE BIOINFORMÁTICA Y SIMULACIÓN MOLECULAR (CBSM)/ UNIVERSIDAD DE TALCA

Talca, Chile

5
Erix Hernández

Academic

Laboratorio de Bioinformática y Química Computacional, Escuela de Química y Farmacia, Facultad de Medicina

Universidad Católica del Maule

Talca, Chile

5
José Velázquez

Asistente de Investigación

Bioinformática

Universidad de Talca

Talca, Chile

4
Eduardo Fuentes

Profesor Asociado

Universidad de Talca

Talca, Chile

4
Alain Tundidor

Profesor Asociado

Química Orgánica

Pontificia Universidad Católica de Chile

Santiago, Chile

3
Marcelo Alarcón

Profesor

Bioquimica Clinica e Inmunahematologia

UNIVERSIDAD DE TALCA

Talca, Chile

3
Marco Nuñez

Professor

Biology

Fac. Ciencias, Universidad de Chile

Santiago, Chile

3
Ingo Dreyer

Professor Titular

Bioinformatica

Universidad de Talca

Talca, Chile

3
Tomas Perez-Acle

Full Professor

Computational Biology Lab

Fundación Ciencia para la Vida

Santiago, Chile

3
Luisa Quesada

Docente e investigadora

Nutrición y Dietética

Universidad San Sebastián

Valdivia, Chile

3
Mario Saavedra

Asistente de Investigacion

Ciencias del Ambiente

Universidad de Santiago de Chile

Santiago, Chile

3
Deysma Coll

Instructor adjunto

Pontificia Universidad Católica de Chile

Santiago, Chile

3
Leandro Zuñiga

Profesor Asociado

Medicine

Universidad de Talca

Talca, Chile

2
claudia sandoval

Secretaria Académica de Facultad

Instituto de Ciencias Químicas Aplicadas

Universidad Autónoma de Chile

santiago, Chile

2
margarita gutierrez

Proffesor

UNIVERSIDAD DE TALCA

Talca, Chile

2
MARIO SIMIRGIOTIS

Associate professor

Facultad de Ciencias

UNIVERSIDAD AUSTRAL DE CHILE

Valdivia, Chile

2
Daniel Bustos

Assistant Professor

Vicerrectoría de Investigación y Postgrado

Universidad Católica del Maule

Talca, Chile

2
Claudia Sandoval

Secretaria Académica Facultad de Ingeniería

Instituto de Ciencias Químicas Aplicadas

Universidad Autónoma de Chile

Santiago, Chile

2
Alexander Fernández

Profesor Asistente

Química Orgánica

Universidad de Concepción

Concepción, Chile

2
Ariela Vergara

Assistant Professor

Bioinformatics

UNIVERSIDAD DE TALCA

Talca, Chile

2
Carlos Lagos

Profesor Asociado

FACULTAD DE MEDICINA Y CIENCIA

UNIVERSIDAD SAN SEBASTIÁN

SANTIAGO, Chile

2
osvaldo yañez

Post Doctorado

Departamento de Ciencias y Tecnología Farmacéutica

Universidad de Chile

Santiago, Chile

2
Gonzalo Riadi

Assistant Professor

Bioinformatics

Universidad de Talca

Talca, Chile

2
Carlos Areche

ASSOCIATE PROFESSOR

CHEMISTRY

UNIVERSIDAD DE CHILE

Santiago, Chile

2
Bárbara Arévalo

Investigador

Investigación

Centro de Estudios de Alimentos Procesados

Talca, Chile

1
Miguel Reyes

Full Professor

Facultad de Ciencias Médicas

UNIVERSIDAD DE SANTIAGO DE CHILE, FACULTAD DE CIENCIAS MÉDICAS, ESCUELA DE MEDICINA

Santiago, Chile

1
FELIPE AGUILAR

Académico

UNIVERSIDAD DE AYSEN

Coyhaique, Chile

1
Francisco Melo

FULL PROFESSOR

FISICA

UNIVERSIDAD DE SANTIAGO DE CHILE

SANTIAGO, Chile

1
Raúl Herrera

Académico

Biología Molecular y Biotecnología

Universidad de Talca

Talca, Chile

1
Ricardo Matute

Associate Professor

Centro Integrativo de Biología y Química Aplicada (CIBQA)

Universidad Bernardo O'Higgins

Santiago , Chile

1
Cesar Astudillo

Head of Department

Deptartment of Computer Science

Universidad de Talca

Curico, Chile

1
Adolfo Marican

Profesor Conferenciante

UNIVERSIDAD DE TALCA

Talca, Chile

1
Ivan Brito

Profesor Titular

Quimica

Universidad de Antofagasta

Antofagasta, Chile

1
Horacio Poblete

Profesor Conferenciante

Universidad de Talca

Talca, Chile

1
Mauricio Arenas

Profesor Asistente

Bioinformática

UNIVERSIDAD DE TALCA

talca, Chile

1
Pedro Sánchez

Profesor Full-time

Ingeniería Informática

Universidad Católica de Temuco

Temuco, Chile

1
Yerko Argandoña

Encargado de Laboratorio

Bioinformatica

Universidad de Talca

Talca, Chile

1
Ivan Brito

Full Professor

Chemsitry

UNIVERSIDAD DE ANTOFAGASTA

Antofagasta, Chile

1
Julio Belmar

Académico

Química Orgánica

UNIVERSIDAD DE CONCEPCION

CONCEPCION, Chile

1
Maria Del Pilar Caramantin

Profesor Conferenciante

Instituto de Química de Productos Naturales

UNIVERSIDAD DE TALCA

Talca, Chile

1
Jorge Villaseñor

Académico

Instituto de Química de Recursos NAturales

Universidad de Talca

Talca, Chile

1
Francisco Muñoz

Profesor Asociado

Departamento de Química Orgánica

Universidad de Concepción

Concepción, Chile

1
Francisco Sepúlveda

Research

Laboratorio Biología Molecular

CENTRO DE ESTUDIOS CIENTÍFICOS (CECS)

Valdivia, Chile

1
Gonzalo Maldonado

Service Delivery Manager

Equifax

Dublin, Irlanda

1
Jaime Pereira

Jefe

Hematología-Oncología

ESCUELA DE MEDICINA, PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE

Santiago, Chile

1
Ivana Orellana

asistente de investigacion /bioinformatica

genomica y bioinformatica

universidad ma

Santiago, Chile

1
Braulio Valdebenito

.

.

.

TALCA, Chile

1
Deodato Radic

Full professor

Quimica Fisica

Pontificia Universidad Católica de Chile

Santiago, Chile

1
Alain Tundidor

Assistant professor

Organic

Pontificia Universidad Catolica de Chile

Santiago, Chile

1
Matías Zúñiga

Postdoctorado

Centro de Bioinformática y Simulación Molecular

Universidad de Talca

TALCA, Chile

1
Renato Contreras

professor

Quimica

Universidad de Chile

Santiago, Chile

1
Claudio Jimenez

Associate Professor

Organic Chemistry

UNIVERSIDAD DE CONCEPCIÓN, FACULTAD DE CIENCIAS QUÍMICAS

Concepción, Chile

1
Juliana Murillo

Profesora part-time

de Ciencias Químicas

Universidad Andrés Bello

Concepción, Chile

1
Ana Montero

Associate professor

Department of Physics

Universidad Tecnológica Metropolitana

Santiago, Chile

1
Gabriel Nuñez

Director de Escuela de Ingeniería Civil en Bioinformática

Bioinformática

Universidad de Talca

Talca, Chile

1
Rodrigo Recabarren

Postdoc

Facultad de Ciencias Químicas

Universidad de Concepción

Concepción, Chile

1
Bruce Cassels

Profesor Titular

Departamento de Química

UNIVERSIDAD DE CHILE, FACULTAD DE CIENCIAS, DEPARTAMENTO DE QUÍMICA

Santiago, Chile

1
PABLO PEREZ

Investigador Postdoctoral

Anatomía Patológica/Oncología

Pontificia Universidad Católica de Chile

Santiago, Chile

1
Miguel Garriga

Assistant Professor

Plant Production

Universidad de Concepción

Chillán, Chile

1
Bruna Benso

Profesora Asistente

Facultad de Medicina

Pontificia Universidad Católica de Chile

Santiago, Chile

1
Angel Leiva

Full Professor

Physical Chemistry

PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE

Santiago, Chile

1
Francisco Adasme

Asistente de Investigación

Departamento de Bioinformática

Universidad de Talca

Talca, Chile

1
Cesar Saldias

Profesor Asistente

de Química Física

Pontificia Universidad Catolica de Chile

Santiago, Chile

1
Claudia Yáñez

académico

Química Orgánica y Físico Química

Universidad de Chile

Santiago, Chile

1
Daniel Aguayo

Assistant Professor

Molecular Biophysics & Bioinformatics Group

UNIVERSIDAD ANDRES BELLO

Santiago, Chile