M. Natália Dias Soeiro Cordeiro

19 papers Journal 18Unranked 1
YearRankTypeTitle / Venue / Authors
2025 J jnl
Optimizing Vanadium-Catalyzed Epoxidation Reactions: Machine-Learning-Driven Yield Predictions and Data Augmentation.
J. Chem. Inf. Model.
José Ferraz-Caetano, Filipe Teixeira, M. Natália Dias Soeiro Cordeiro
2024 J jnl
Unveiling structural determinants for FXR antagonism in 1,3,4-trisubstituted-Pyrazol amide derivatives: A multi-scale in silico modelling approach.
Comput. Biol. Medicine
Soumya Mitra, Amit Kumar Halder, Arup Koley, Nilanjan Ghosh, Parthasarathi Panda, Subhash C. Mandal, M. Natália Dias Soeiro Cordeiro
2023 J jnl
Multi-model
Comput. Biol. Medicine
Soumya Mitra, Amit Kumar Halder, Nilanjan Ghosh, Subhash C. Mandal, M. Natália Dias Soeiro Cordeiro
2021 J jnl
QSAR-Co-X: an open source toolkit for multitarget QSAR modelling.
J. Cheminformatics
Amit Kumar Halder, M. Natália Dias Soeiro Cordeiro
2020 J jnl
Understanding the Binding Specificity of G-Protein Coupled Receptors toward G-Proteins and Arrestins: Application to the Dopamine Receptor Family.
J. Chem. Inf. Model.
António J. Preto, Carlos A. V. Barreto, Salete J. Baptista, José G. de Almeida, Agostinho Lemos, André Melo, M. Natália Dias Soeiro Cordeiro, Zeynep Kurkcuoglu, Rita Melo, Irina S. Moreira
2019 J jnl
CompScore: Boosting Structure-Based Virtual Screening Performance by Incorporating Docking Scoring Function Components into Consensus Scoring.
J. Chem. Inf. Model.
Yunierkis Pérez-Castillo, Stellamaris Sotomayor-Burneo, Karina Beatriz Jimenes Vargas, Mario González-Rodríguez, Maykel Cruz-Monteagudo, Vinicio Armijos-Jaramillo, M. Natália Dias Soeiro Cordeiro, Fernanda Borges, Aminael Sánchez-Rodríguez, Eduardo Tejera
2019 J jnl
MitoTarget Modeling Using ANN-Classification Models Based on Fractal SEM Nano-Descriptors: Carbon Nanotubes as Mitochondrial F0F1-ATPase Inhibitors.
J. Chem. Inf. Model.
Michael González-Durruthy, Silvana Manske Nunes, Juliane Ventura-Lima, Marcos A. Gelesky, Humberto González Díaz, José Maria Monserrat, Riccardo Concu, M. Natália Dias Soeiro Cordeiro
2019 J jnl
New Workflow for QSAR Model Development from Small Data Sets: Small Dataset Curator and Small Dataset Modeler. Integration of Data Curation, Exhaustive Double Cross-Validation, and a Set of Optimal Model Selection Techniques.
J. Chem. Inf. Model.
Pravin Ambure, Agnieszka Gajewicz-Skretna, M. Natália Dias Soeiro Cordeiro, Kunal Roy
2019 J jnl
QSAR-Co: An Open Source Software for Developing Robust Multitasking or Multitarget Classification-Based QSAR Models.
J. Chem. Inf. Model.
Pravin Ambure, Amit Kumar Halder, Humberto González Díaz, M. Natália Dias Soeiro Cordeiro
2018 — conf
Mr. Silva and Patient Zero: A Medical Social Network and Data Visualization Information System.
POCUS/BIVPCS/CuRIOUS/CPM@MICCAI
Patrícia C. T. Gonçalves, Ana S. Moura, M. Natália Dias Soeiro Cordeiro, Pedro Campos
2018 J jnl
Q2DTor: A program to treat torsional anharmonicity through coupled pair torsions in flexible molecules.
Comput. Phys. Commun.
David Ferro-Costas, M. Natália Dias Soeiro Cordeiro, Donald G. Truhlar, Antonio Fernández-Ramos
2015 J jnl
Harmonization of QSAR Best Practices and Molecular Docking Provides an Efficient Virtual Screening Tool for Discovering New G-Quadruplex Ligands.
J. Chem. Inf. Model.
Daimel Castillo-González, Jean-Louis Mergny, Aurore De Rache, Gisselle Pérez-Machado, Miguel Ángel Cabrera-Pérez, Orazio Nicolotti, Antonellina Introcaso, Giuseppe Felice Mangiatordi, Aurore Guédin, Anne Bourdoncle, Teresa M. Garrigues, Federico Pallardó, M. Natália Dias Soeiro Cordeiro, Cesar Paz-y-Miño, Eduardo Tejera, Fernanda Borges, Maykel Cruz-Monteagudo
2014 J jnl
Molecular Dynamics Simulations of Complex Mixtures Aimed at the Preparation of Naproxen-Imprinted Xerogels.
J. Chem. Inf. Model.
Riccardo Concu, Martin Perez, M. Natália Dias Soeiro Cordeiro, Manuel Azenha
2011 J jnl
Jointly Handling Potency and Toxicity of Antimicrobial Peptidomimetics by Simple Rules from Desirability Theory and Chemoinformatics.
J. Chem. Inf. Model.
Maykel Cruz-Monteagudo, Fernanda Borges, M. Natália Dias Soeiro Cordeiro
2011 J jnl
Two New Parameters Based on Distances in a Receiver Operating Characteristic Chart for the Selection of Classification Models.
J. Chem. Inf. Model.
Alfonso Pérez-Garrido, Aliuska Morales Helguera, Fernanda Borges, M. Natália Dias Soeiro Cordeiro, Virginia Rivero, Amalio Garrido Escudero
2010 J jnl
On the stability of metal-aminoacid complexes in water based on water-ligand exchange reactions and electronic properties: Detailed study on iron-glycine hexacoordinated complexes.
J. Comput. Chem.
Marcos Mandado, M. Natália Dias Soeiro Cordeiro
2008 J jnl
Desirability-based multiobjective optimization for global QSAR studies: Application to the design of novel NSAIDs with improved analgesic, antiinflammatory, and ulcerogenic profiles.
J. Comput. Chem.
Maykel Cruz-Monteagudo, Fernanda Borges, M. Natália Dias Soeiro Cordeiro
2007 J jnl
Computational chemistry approach for the early detection of drug-induced idiosyncratic liver toxicity.
J. Comput. Chem.
Maykel Cruz-Monteagudo, M. Natália Dias Soeiro Cordeiro, Fernanda Borges
2000 J jnl
Parallel Implementation of a Monte Carlo Molecular Simulation Program.
J. Chem. Inf. Comput. Sci.
Alfredo Palace Carvalho, José A. N. F. Gomes, M. Natália Dias Soeiro Cordeiro