P. Duchowicz

发表

Prediction of aqueous toxicity for heterogeneous phenol derivatives by QSAR

E. Castro, F. Fernández, P. Duchowicz, 2008 .

Prediction of drug intestinal absorption by new linear and non-linear QSPR.

A. Talevi, E. Castro, L. Bruno‐Blanch, 2011, European journal of medicinal chemistry.

Linear and non-linear relationships mapping the Henry’s law parameters of organic pesticides

L. Coelho, M. Goodarzi, P. Duchowicz, 2010 .

Predictive QSPR Study of the Dissociation Constants of Diverse Pharmaceutical Compounds

E. Castro, M. Goodarzi, F. Fernández, 2010, Chemical biology & drug design.

The Use of the Index of Ideality of Correlation to Build Up Models for Bioconcentration Factor

E. Castro, A. Toropova, A. Toropov, 2020, Molecular informatics.

Predictive modeling of the total deactivation rate constant of singlet oxygen by heterocyclic compounds.

E. Castro, F. Fernández, Andrés H. Thomas, 2009, Journal of molecular graphics & modelling.

QSAR for non-nucleoside inhibitors of HIV-1 reverse transcriptase.

M. Fernández, Julio Caballero, E. Castro, 2006, Bioorganic & medicinal chemistry.

Exploring 3‐arylquinoxaline‐2‐carbonitrile 1,4‐di‐N‐oxides Activities Against Neglected Diseases with QSAR

E. Castro, P. Duchowicz, E. V. Ortiz, 2010, Chemical biology & drug design.

pKa modeling and prediction of a series of pH indicators through genetic algorithm-least square support vector regression

Pablo R. Duchowicz, Matheus P. Freitas, M. Goodarzi, 2010 .

Encoding alternatives for the prediction of polyacrylates glass transition temperature by quantitative structure–property relationships

P. Duchowicz, A. G. Mercader, 2016 .

Replacement Orthogonal Wavelengths Selection as a new method for multivariate calibration in spectroscopy

Daniel E. Bacelo, P. Duchowicz, M. Goodarzi, 2019, Microchemical Journal.

New QSPR study for the prediction of aqueous solubility of drug-like compounds.

Alan Talevi, Pablo R Duchowicz, Eduardo A Castro, 2008, Bioorganic & medicinal chemistry.

Application of a novel ranking approach in QSPR-QSAR

Eduardo A. Castro, Pablo R. Duchowicz, Francisco M. Fernández, 2008 .

QSAR treatment on a new class of triphenylmethyl-containing compounds as potent anticancer agents

Eduardo A. Castro, Pablo R. Duchowicz, E. Castro, 2011 .

QSAR prediction of inhibition of aldose reductase for flavonoids.

Andrew G Mercader, Pablo R Duchowicz, Eduardo A Castro, 2008, Bioorganic & medicinal chemistry.

QSPR study of the Henry's Law constant for hydrocarbons

E. Castro, P. Duchowicz, J. Garro, 2008 .

UV-Vis spectroscopic study and DFT calculation on the solvent effect of trimethoprim in neat solvents and aqueous mixtures.

M. C. Almandoz, M. Sancho, S. Blanco, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Application of quantitative structure-property relationship analysis to estimate the vapor pressure of pesticides.

L. Coelho, M. Goodarzi, B. Honarparvar, 2016, Ecotoxicology and environmental safety.

QSPR Evaluation of thermodynamic properties of acyclic and aromatic compounds

P. Duchowicz, A. Pankratov, 2006 .

QSPR analysis of fluorophilicity for organic compounds

E. Castro, F. Fernández, P. Duchowicz, 2007 .

QSAR modeling of the interaction of flavonoids with GABA(A) receptor.

Pablo R Duchowicz, Eduardo A Castro, E. Castro, 2008, European journal of medicinal chemistry.

Enhanced replacement method integration with genetic algorithms populations in QSAR and QSPR theories

P. Duchowicz, A. G. Mercader, 2015 .

QSPR calculation of aromaticity in some five-membered heteroatomic compounds

P. Duchowicz, 2004 .

QSPR study of the Henry’s law constant for heterogeneous compounds

Daniel E. Bacelo, P. Duchowicz, D. E. Bacelo, 2020 .

Conformation‐Independent QSAR Study on Human Epidermal Growth Factor Receptor‐2 (HER2) Inhibitors

Daniel E. Bacelo, E. Castro, P. Duchowicz, 2017 .

Predicting the bioconcentration factor through a conformation-independent QSPR study

Daniel E. Bacelo, E. Castro, M. Ocsachoque, 2017, SAR and QSAR in environmental research.

Conformation-Independent QSPR Approach for the Soil Sorption Coefficient of Heterogeneous Compounds

E. Castro, P. Duchowicz, J. C. Garro Martinez, 2016, International journal of molecular sciences.

QSPR study on refractive indices of solvents commonly used in polymer chemistry using flexible molecular descriptors

P. Duchowicz, L. Saavedra, D. E. Bacelo, 2015, SAR and QSAR in environmental research.

QSAR analysis for heterocyclic antifungals.

M. Fernández, Julio Caballero, E. Castro, 2007, Bioorganic & medicinal chemistry.

Quantitative Structure-Antifungal Activity Relationships for cinnamate derivatives.

P. Duchowicz, L. Saavedra, G. Romanelli, 2015, Ecotoxicology and environmental safety.

A retention index-based QSPR model for the quality control of rice

R. P. Diez, P. Duchowicz, C. Rojas, 2018 .

Quantitative Structure‐Toxicity Models for Heterogeneous Aliphatic Compounds

Pablo R. Duchowicz, M. Ocsachoque, P. Duchowicz, 2009 .

Structure-toxicity relationships for aliphatic compounds based on correlation weighting of local graph invariants

A. Toropov, P. Duchowicz, 2003 .

Conformation-Independent QSAR on c-Src Tyrosine Kinase Inhibitors

E. Castro, N. C. Comelli, A. Toropova, 2014 .

QSAR on antiproliferative naphthoquinones based on a conformation-independent approach.

Daniel E. Bacelo, R. Misico, G. Burton, 2014, European journal of medicinal chemistry.

Quantitative structure–spectral property relationships for functional groups of novel 1,2,5-thiadiazole compounds

E. Castro, F. Fernández, P. Duchowicz, 2011 .

Quantitative structure–property relationship analyses of aminograms in food: Hard cheeses

E. Castro, A. Pomilio, P. Duchowicz, 2011 .

QSAR modeling of the inhibition of glycogen synthase kinase-3.

Liliana M. Pacureanu, M. Karelson, A. Katritzky, 2006, Bioorganic & medicinal chemistry.

A non-conformational QSAR study for plant-derived larvicides against Zika Aedes aegypti L. vector

P. Duchowicz, L. Saavedra, Laura M Saavedra, 2019, Environmental Science and Pollution Research.

Quantitative structure-activity relationship (QSAR) analysis of plant-derived compounds with larvicidal activity against Zika Aedes aegypti (Diptera: Culicidae) vector using freely available descriptors.

P. Duchowicz, L. Saavedra, Laura M Saavedra, 2018, Pest management science.

QSPR studies on water solubility, octanol-water partition coefficient and vapour pressure of pesticides

P. Duchowicz, 2019, SAR and QSAR in environmental research.

The quantitative structure-insecticidal activity relationships from plant derived compounds against chikungunya and zika Aedes aegypti (Diptera:Culicidae) vector.

P. Duchowicz, L. Saavedra, G. Romanelli, 2018, The Science of the total environment.

The conformation-independent QSPR approach for predicting the oxidation rate constant of water micropollutants

Daniel E. Bacelo, P. Duchowicz, E. V. Ortiz, 2017, Environmental Science and Pollution Research.

QSAR analysis on Spodoptera litura antifeedant activities for flavone derivatives.

E. Castro, M. Goodarzi, M. Ocsachoque, 2009, The Science of the total environment.

QSAR studies of the antioxidant activity of anthocyanins

A. Pomilio, P. Duchowicz, N. A. Szewczuk, 2019, Journal of Food Science and Technology.

Different encoding alternatives for the prediction of halogenated polymers glass transition temperature by quantitative structure–property relationships

Daniel E. Bacelo, P. Duchowicz, A. G. Mercader, 2017 .

Foodinformatics: Quantitative Structure-Property Relationship Modeling of Volatile Organic Compounds in Peppers.

E. Castro, P. Duchowicz, C. Rojas, 2019, Journal of food science.

Antiprotozoal QSAR modelling for trypanosomiasis (Chagas disease) based on thiosemicarbazone and thiazole derivatives.

P. Duchowicz, Jovanny A. Gómez Castaño, Diana L. Nossa González, 2020, Journal of molecular graphics & modelling.

Foodinformatic prediction of the retention time of pesticide residues detected in fruits and vegetables using UHPLC/ESI Q-Orbitrap.

E. Castro, P. Duchowicz, J. F. Aranda, 2020, Food chemistry.

QSAR Analysis for the Inhibition of the Mutagenic Activity by Anthocyanin Derivatives

A. Pomilio, P. Duchowicz, N. A. Szewczuk, 2020, International Journal of Quantitative Structure-Property Relationships.

QSAR models for the fumigant activity prediction of essential oils.

N. C. Comelli, P. Duchowicz, E. V. Ortiz, 2020, Journal of molecular graphics & modelling.

Dietary anthocyanins balance immune signs in osteoarthritis and obesity - update of human in vitro studies and clinical trials.

A. Pomilio, P. Duchowicz, Nicolas A Szewczuk, 2022, Critical reviews in food science and nutrition.

Applications of Quantitative Structure-Relative Sweetness Relationships in Food Chemistry

P. Duchowicz, A. G. Mercader, P. Sivakumar, 2016 .

In Silico Antiprotozoal Evaluation of 1,4-Naphthoquinone Derivatives against Chagas and Leishmaniasis Diseases Using QSAR, Molecular Docking, and ADME Approaches

P. Duchowicz, Agobardo Cárdenas-Chaparro, Jovanny A. Gómez Castaño, 2022, Pharmaceuticals.

QSAR study of human epidermal growth factor receptor (EGFR) inhibitors: conformation-independent models

Daniel E. Bacelo, P. Duchowicz, D. E. Bacelo, 2019, Medicinal Chemistry Research.

Conformation-independent quantitative structure-property relationships study on water solubility of pesticides.

P. Duchowicz, D. E. Bacelo, S. Fioressi, 2019, Ecotoxicology and environmental safety.

Gaussian-3 study of the thermochemistry of the germane and its fluoro chloro derivatives.

P. Duchowicz, C. Cobos, 2008, The journal of physical chemistry. A.

QSAR study of the DPPH radical scavenging activity of di(hetero)arylamines derivatives of benzo[b]thiophenes, halophenols and caffeic acid analogues

Eduardo A. Castro, Pablo R. Duchowicz, Andrew G. Mercader, 2012 .

Sustainable synthesis of flavonoid derivatives, QSAR study and insecticidal activity against the fall armyworm, Spodoptera frugiperda (Lep.: Noctuidae).

E. Virla, P. Duchowicz, D. O. Bennardi, 2010, Journal of agricultural and food chemistry.

QSAR Study and Molecular Design of Open-Chain Enaminones as Anticonvulsant Agents

Eduardo A. Castro, Pablo R. Duchowicz, Mario R. Estrada, 2011, International journal of molecular sciences.

Quantitative structure-activity relationships of mosquito larvicidal chalcone derivatives.

P. Duchowicz, E. V. Ortiz, G. Romanelli, 2012, Journal of agricultural and food chemistry.

QSAR applications during last decade on inhibitors of acetylcholinesterase in Alzheimer's disease.

E. Castro, P. Duchowicz, A. G. Mercader, 2012, Mini reviews in medicinal chemistry.

QSAR analysis for quinoxaline-2-carboxylate 1,4-di-N-oxides as anti-mycobacterial agents.

Pablo R Duchowicz, Eduardo A Castro, E. Castro, 2009, Journal of molecular graphics & modelling.

A theoretical study of a family of new quinoxaline derivatives.

Pablo R Duchowicz, Eduardo A Castro, Reinaldo Pis Diez, 2006, Journal of molecular graphics & modelling.

QSAR studies of indoyl aryl sulfides and sulfones as reverse transcriptase inhibitors

Pablo R. Duchowicz, Daniel E. Bacelo, Valeria Palermo, 2018, Medicinal Chemistry Research.

Application of descriptors based on Lipinski's rules in the QSPR study of aqueous solubilities.

A. Talevi, E. Castro, L. Bruno‐Blanch, 2007, Bioorganic & medicinal chemistry.

QSAR models for insecticidal properties of plant essential oils on the housefly (Musca domestica L.)

N. C. Comelli, P. Duchowicz, E. V. Ortiz, 2021, SAR and QSAR in environmental research.

A comparative QSAR on 1,2,5-thiadiazolidin-3-one 1,1-dioxide compounds as selective inhibitors of human serine proteinases.

Pablo R Duchowicz, Eduardo A Castro, E. Castro, 2011, Journal of molecular graphics & modelling.

Resonance structure contributions, flexibility, and frontier molecular orbitals (HOMO–LUMO) of pelargonidin, cyanidin, and delphinidin throughout the conformational space: application to antioxidant and antimutagenic activities

A. Pomilio, Rosana M Lobayan, P. Duchowicz, 2022, Journal of Molecular Modeling.

QSPR calculation of normal boiling points of organic molecules based on the use of correlation weighting of atomic orbitals with extended connectivity of zero- and first-order graphs of atomic orbitals.

Maykel Pérez González, Pablo R Duchowicz, Eduardo A Castro, 2004, Molecules.

QSPR studies on refractive indices of structurally heterogeneous polymers

Andrey A. Toropov, Alla P. Toropova, Pablo R. Duchowicz, 2015 .

Linear Regression QSAR Models for Polo-Like Kinase-1 Inhibitors

Pablo R. Duchowicz, P. Duchowicz, 2018, Cells.

QSAR models for thiophene and imidazopyridine derivatives inhibitors of the Polo-Like Kinase 1.

Pablo R Duchowicz, Eduardo A Castro, E. Castro, 2014, European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences.

Software and Web Resources for Computer-Aided Molecular Modeling and Drug Discovery

Pablo R. Duchowicz, Andrew G. Mercader, P. M. Sivakumar, 2016 .

A New QSPR Study on Relative Sweetness

Pablo R. Duchowicz, Cristian Rojas, Piercosimo Tripaldi, 2016 .

Anti-T. cruzi activities and QSAR studies of 3-arylquinoxaline-2-carbonitrile di-N-oxides.

E. Castro, P. Duchowicz, Diego Benítez, 2010, Bioorganic & medicinal chemistry letters.

Application of the replacement method as a novel variable selection strategy in QSAR. 1. Carcinogenic potential

Maykel Pérez González, Eduardo A. Castro, Pablo R. Duchowicz, 2006 .

QSAR Studies on Dihydrofolate Reductase Enzyme: From Model to Biological Activity

P. Duchowicz, A. G. Mercader, P. Sivakumar, 2016 .

Quantitative structure-property relationship analysis for the retention index of fragrance-like compounds on a polar stationary phase.

P. Duchowicz, C. Rojas, Piercosimo Tripaldi, 2015, Journal of chromatography. A.

QSPR prediction of the Dubinin-Radushkevich's k parameter for the adsorption of organic vapors on BPL carbon

E. Castro, F. Fernández, P. Duchowicz, 2006 .

A Multivariate QSAR Study on the Anticonvulsant Activity of Acetamido-N-Benzylacetamide Derivatives. Influence of Different Molecular Descriptors

Juan Ceferino Garro Martinez, Pablo Román Duchowicz, Mario R. Estrada, 2012 .

QSAR study for carcinogenicity in a large set of organic compounds.

Pablo R Duchowicz, Eduardo A Castro, E. Castro, 2012, Current drug safety.

QSPR/QSAR analyses by means of the CORAL software: Results, challenges, perspectives

Jerzy Leszczynski, Andrey A. Toropov, Alla P. Toropova, 2015 .

Partial Order Ranking for the aqueous toxicity of aromatic mixtures

Eduardo A. Castro, Pablo R. Duchowicz, E. Castro, 2008 .

Replacement Method and Enhanced Replacement Method Versus the Genetic Algorithm Approach for the Selection of Molecular Descriptors in QSPR/QSAR Theories

Eduardo A. Castro, Francisco M. Fernández, Andrew G. Mercader, 2010, J. Chem. Inf. Model..

Modified and enhanced replacement method for the selection of molecular descriptors in QSAR and QSPR theories

E. Castro, F. Fernández, P. Duchowicz, 2008 .

QSPR analysis for the retention index of flavors and fragrances on a OV-101 column

Pablo R. Duchowicz, Cristian Rojas, Piercosimo Tripaldi, 2015 .

DFT Study on the Structures and Stability of BenSnn(n=1 – 5) and Be2nSnn(n=1 – 4) Clusters.

Daniel E. Bacelo, P. Duchowicz, D. E. Bacelo, 2018, ChemistrySelect.

QSAR Predictions on Antichagas Fenarimols

Daniel E. Bacelo, P. Duchowicz, D. E. Bacelo, 2021, Results in Chemistry.

Alternative QSAR Study for Unsymmetrical Aromatic Disulfide Anti-SARS Inhibitors

Daniel E. Bacelo, P. Duchowicz, D. E. Bacelo, 2021 .

Prediction of the aqueous solubility of diverse compounds by 2D-QSPR

Daniel E. Bacelo, P. Duchowicz, D. E. Bacelo, 2020 .

The Monte Carlo method based on eclectic data as an efficient tool for predictions of endpoints for nanomaterials - two examples of application.

Jerzy Leszczynski, Danuta Leszczynska, Pablo R Duchowicz, 2015, Combinatorial chemistry & high throughput screening.

QSAR analysis on tacrine-related acetylcholinesterase inhibitors

Bahareh Honarparvar, Andrew G Mercader, Pablo R Duchowicz, 2014, Journal of Biomedical Science.

Amino acid profiles and quantitative structure-property relationship models as markers for Merlot and Torrontés wines.

E. Castro, A. Pomilio, P. Duchowicz, 2013, Food chemistry.

QSAR on aryl-piperazine derivatives with activity on malaria

Eduardo A. Castro, Pablo R. Duchowicz, Emmanuel C. Ibezim, 2012 .

QSPR analyses for aminograms in food: Citrus juices and concentrates

E. Castro, A. Pomilio, P. Duchowicz, 2010 .

PREDICTION OF THE HILDEBRAND PARAMETER OF VARIOUS SOLVENTS USING LINEAR AND NONLINEAR APPROACHES

Pablo R. Duchowicz, Francisco M. Fernández, Matheus P. Freitas, 2010 .

Amino acid profiles and quantitative structure–property relationships for malts and beers

E. Castro, A. Pomilio, P. Duchowicz, 2010 .

QSPR Studies on Aqueous Solubilities of Drug-Like Compounds

Eduardo A. Castro, Pablo R. Duchowicz, E. Castro, 2009, International journal of molecular sciences.

QSPR study of solvent quenching of the 5D0 → 7F2 emission of Eu(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedionate)3

E. Castro, F. Fernández, P. Duchowicz, 2008 .

Application of the replacement method as novel variable selection in QSPR. 2. Soil sorption coefficients

Maykel Pérez González, Eduardo A. Castro, Pablo R. Duchowicz, 2007 .

Quantitative Structure-Property Relationship (QSPR) Studies of Alcoholic and Nonalcoholic Beverages, Including Wines, Beers, and Citrus Juices

A. Pomilio, P. Duchowicz, A. G. Mercader, 2019, Engineering Tools in the Beverage Industry.

Advances in the Replacement and Enhanced Replacement Method in QSAR and QSPR Theories

Andrew G Mercader, Pablo R Duchowicz, Francisco M Fernández, 2011, J. Chem. Inf. Model..

QSPR Modeling of Heats of Combustion for Carboxylic Acids

E. Castro, F. Fernández, P. Duchowicz, 2007 .

Ensemble learning application to discover new trypanothione synthetase inhibitors

A. Talevi, C. Bellera, P. Duchowicz, 2021, Molecular Diversity.

QSAR Study of Biologically Active Essential Oils against Beetles Infesting the Walnut in Catamarca, Argentina.

N. C. Comelli, P. Duchowicz, E. V. Ortiz, 2018, Journal of agricultural and food chemistry.

QSPR Modeling of Hydrocarbon Dipole Moments by Means of Correlation Weighting of Local Graph Invariants

E. Castro, F. Torrens, A. Toropov, 2003 .

Improved QSPR Analysis of Standard Entropy of Acyclic and Aromatic Compounds using Optimized Correlation Weights of Linear Graph Invariants

Andrey A. Toropov, Eduardo A. Castro, Pablo Duchowicz, 2002, Comput. Chem..

QSAR studies for the pharmacological inhibition of glycogen synthase kinase-3.

E. Castro, P. Duchowicz, 2007, Medicinal chemistry (Shariqah (United Arab Emirates)).

A new search algorithm for QSPR/QSAR theories: Normal boiling points of some organic molecules

Maykel Pérez González, Eduardo A. Castro, Pablo R. Duchowicz, 2005 .

QSPR study on refractive indices of solvents commonly used in polymer chemistry using flexible molecular descriptors

P. Duchowicz, D. E. Bacelo, Laura M Saavedra, 2015, SAR and QSAR in environmental research (Print).

QSAR studies of the antioxidant activity of anthocyanins

A. Pomilio, P. Duchowicz, Nicolas A Szewczuk, 2019, Journal of Food Science and Technology.

An integrated drug development approach applying topological descriptors.

Alan Talevi, Pablo R Duchowicz, Eduardo A Castro, 2012, Current computer-aided drug design.

Advances in the Replacement and Enhanced Replacement Method in QSAR and QSPR Theories

E. Castro, F. Fernández, P. Duchowicz, 2011, J. Chem. Inf. Model..

Improved QSPR Prediction of Heats of Formation of Alkenes

E. Castro, P. Duchowicz, 2000 .

QSPR predicting the vapor pressure of pesticides into high/low volatility classes

Daniel E. Bacelo, P. Duchowicz, Silvina E. Fioressi, 2023, Environmental science and pollution research international.

Ecotoxicology and Environmental Safety

Daniel E. Bacelo, P. Duchowicz, Silvina E. Fioressi, 2022 .

Excito-repellent and Pesticide-Likeness Properties of Essential Oils on Carpophilus dimidiatus (Fabricius) (Nitidulidae) and Oryzaephilus mercator (L.) (Silvanidae)

N. C. Comelli, P. Duchowicz, E. V. Ortiz, 2023, J. Chem. Inf. Model..

New Molecular Descriptors based upon the Euler Equations for Chemical Graphs

Eduardo A. Castro, Pablo R. Duchowicz, E. Castro, 2006, Journal of Mathematical Chemistry.

Orthogonalization Methods in QSPR — QSAR Studies

E. Castro, F. Fernández, P. Duchowicz, 2013 .