M. Natália D. S. Cordeiro

Best Publications

• Quinoxaline, its derivatives and applications: A state of the art review.

  Unknown

  488
  Citations

• Phenolic acid derivatives with potential anticancer properties--a structure-activity relationship study. Part 1: methyl, propyl and octyl esters of caffeic and gallic acids.

  S.M. Fiuza;C. Gomes;L.J. Teixeira;M.T. Girão da Cruz

  379
  Citations

• Molecularly imprinted polymer-based electrochemical sensors for environmental analysis.

  Patrícia Rebelo;Estefanía Costa-Rama;Estefanía Costa-Rama;Isabel Seguro;João G. Pacheco

  292
  Citations

• Applications of 2D descriptors in drug design: a DRAGON tale.

  Unknown

  221
  Citations

• Activity cliffs in drug discovery: Dr Jekyll or Mr Hyde?

  Maykel Cruz-Monteagudo;José L. Medina-Franco;Yunierkis Pérez-Castillo;Orazio Nicolotti

  206
  Citations

• Probing the Environmental Toxicity of Deep Eutectic Solvents and Their Components: An In Silico Modeling Approach

  Unknown

  167
  Citations

• Density Functional Theory Study of the Water Dissociation on Platinum Surfaces: General Trends

  José L. C. Fajín;M. Natália D. S. Cordeiro;José R. B. Gomes

  149
  Citations

• Intrinsic structure and dynamics of the water/nitrobenzene interface

  Unknown

  148
  Citations

• Computational ecotoxicology: simultaneous prediction of ecotoxic effects of nanoparticles under different experimental conditions.

  Valeria V. Kleandrova;Feng Luan;Humberto González-Díaz;Juan M. Ruso

  138
  Citations

• Rational drug design for anti-cancer chemotherapy: multi-target QSAR models for the in silico discovery of anti-colorectal cancer agents.

  Alejandro Speck-Planche;Valeria V. Kleandrova;Feng Luan;Feng Luan;M. Natália D.S. Cordeiro

  128
  Citations

• Probing the toxicity of nanoparticles: a unified in silico machine learning model based on perturbation theory

  Riccardo Concu;Valeria V. Kleandrova;Alejandro Speck-Planche;M. Natália D. S. Cordeiro

  126
  Citations

• Influence of step sites in the molecular mechanism of the water gas shift reaction catalyzed by copper

  José L.C. Fajín;M. Natália D.S. Cordeiro;Francesc Illas;José R.B. Gomes

  124
  Citations

• A critical assessment of methods for the intrinsic analysis of liquid interfaces. 1. surface site distributions

  Miguel Jorge;Pal Jedlovszky;M. Natalia D. S. Cordeiro

  120
  Citations

• β-Nitrostyrene derivatives as potential antibacterial agents: A structure–property–activity relationship study

  Nuno Milhazes;Rita Calheiros;M. Paula M. Marques;Jorge Garrido

  112
  Citations

• Descriptors controlling the catalytic activity of metallic surfaces toward water splitting

  José L.C. Fajín;M. Natália D.S. Cordeiro;Francesc Illas;José R.B. Gomes

  111
  Citations

• On the theoretical understanding of the unexpected O2activation by nanoporous gold

  José L. C. Fajín;M. Natália D. S. Cordeiro;José R. B. Gomes

  107
  Citations

• QSAR-Co: An Open Source Software for Developing Robust Multitasking or Multitarget Classification-Based QSAR Models.

  Pravin Ambure;Amit Kumar Halder;Humberto González Díaz;M. Natália Dias Soeiro Cordeiro

  106
  Citations

• Evaluation of the lipophilic properties of opioids, amphetamine-like drugs, and metabolites through electrochemical studies at the interface between two immiscible solutions.

  Rubin Gulaboski;M. Natalia D.S. Cordeiro;Nuno Milhazes;Jorge Garrido

  101
  Citations

• Molecular Dynamics Simulation of the Water/2-Heptanone Liquid-Liquid Interface

  Pedro Alexandrino Fernandes;and M. Natália D. S. Cordeiro;José A. N. F. Gomes

  95
  Citations

• Improving Vibrational Mode Interpretation Using Bayesian Regression.

  Unknown

  89
  Citations