Ab initio copper-water interaction potential for the simulation of aqueous solutions. - M. Natália Dias Soeiro Cordeiro; José A. N. F. Gomes (J. Comput. Chem., 1993)

Parallel Implementation of a Monte Carlo Molecular Simulation Program. - Alfredo Palace Carvalho; José A. N. F. Gomes; M. Natália Dias Soeiro Cordeiro (J. Chem. Inf. Comput. Sci., 2000)

Computational chemistry approach for the early detection of drug-induced idiosyncratic liver toxicity. - Maykel Cruz-Monteagudo; M. Natália Dias Soeiro Cordeiro; Fernanda Borges (J. Comput. Chem., 2007)

Desirability-based multiobjective optimization for global QSAR studies: Application to the design of novel NSAIDs with improved analgesic, antiinflammatory, and ulcerogenic profiles. - Maykel Cruz-Monteagudo; Fernanda Borges; M. Natália Dias Soeiro Cordeiro (J. Comput. Chem., 2008)

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. - Marcos Mandado; M. Natália Dias Soeiro Cordeiro (J. Comput. Chem., 2010)

Jointly Handling Potency and Toxicity of Antimicrobial Peptidomimetics by Simple Rules from Desirability Theory and Chemoinformatics. - Maykel Cruz-Monteagudo; Fernanda Borges; M. Natália Dias Soeiro Cordeiro (J. Chem. Inf. Model., 2011)

Two New Parameters Based on Distances in a Receiver Operating Characteristic Chart for the Selection of Classification Models. - Alfonso Pérez-Garrido; Aliuska Morales Helguera; Fernanda Borges; M. Natália Dias Soeiro Cordeiro; Virginia Rivero; Amalio Garrido Escudero (J. Chem. Inf. Model., 2011)

Chemoinformatics in Drug Design. Artificial Neural Networks for Simultaneous Prediction of Anti-enterococci Activities and Toxicological Profiles. - Alejandro Speck Planche; M. N. D. S. Cordeiro (IJCCI, 2013)

Molecular Dynamics Simulations of Complex Mixtures Aimed at the Preparation of Naproxen-Imprinted Xerogels. - Riccardo Concu; Martin Perez; M. Natália Dias Soeiro Cordeiro; Manuel Azenha (J. Chem. Inf. Model., 2014)

Dynamic Structure of NGF and proNGF Complexed with p75NTR: Pro-Peptide Effect. - António César Pimenta; Daniel F. A. R. Dourado; João M. Martins; André Melo; M. N. Dias Soeiro Cordeiro; Ramiro D. Almeida; Giulia Morra; Irina S. Moreira (J. Chem. Inf. Model., 2014)

Harmonization of QSAR Best Practices and Molecular Docking Provides an Efficient Virtual Screening Tool for Discovering New G-Quadruplex Ligands. - 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; et al. (J. Chem. Inf. Model., 2015)

Solvent Accessible Surface Area-Based Hot-Spot Detection Methods for Protein-Protein and Protein-Nucleic Acid Interfaces. - Cristian R. Munteanu; António César Pimenta; Carlos Fernandez-Lozano; André Melo; M. N. D. S. Cordeiro; Irina S. Moreira (J. Chem. Inf. Model., 2015)

First Multitarget Chemo-Bioinformatic Model To Enable the Discovery of Antibacterial Peptides against Multiple Gram-Positive Pathogens. - Alejandro Speck Planche; Valeria V. Kleandrova; Juan M. Ruso; M. N. D. S. Cordeiro (J. Chem. Inf. Model., 2016)

Mr. Silva and Patient Zero: A Medical Social Network and Data Visualization Information System. - Patrícia C. T. Gonçalves; Ana S. Moura; M. Natália Dias Soeiro Cordeiro; Pedro Campos 001 (POCUS/BIVPCS/CuRIOUS/CPM@MICCAI, 2018)

Q2DTor: A program to treat torsional anharmonicity through coupled pair torsions in flexible molecules. - David Ferro-Costas; M. Natália Dias Soeiro Cordeiro; Donald G. Truhlar; Antonio Fernández-Ramos (Comput. Phys. Commun., 2018)

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. - Pravin Ambure; Agnieszka Gajewicz-Skretna; M. Natália Dias Soeiro Cordeiro; Kunal Roy (J. Chem. Inf. Model., 2019)

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 (J. Chem. Inf. Model., 2019)

MitoTarget Modeling Using ANN-Classification Models Based on Fractal SEM Nano-Descriptors: Carbon Nanotubes as Mitochondrial F0F1-ATPase Inhibitors. - 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 (J. Chem. Inf. Model., 2019)

CompScore: Boosting Structure-Based Virtual Screening Performance by Incorporating Docking Scoring Function Components into Consensus Scoring. - Yunierkis Pérez-Castillo; Stellamaris Sotomayor-Burneo; Karina Beatriz Jimenes Vargas; Mario González-Rodríguez 001; Maykel Cruz-Monteagudo; Vinicio Armijos-Jaramillo; M. Natália Dias Soeiro Cordeiro; Fernanda Borges; Aminael Sánchez-Rodríguez; Eduardo Tejera (J. Chem. Inf. Model., 2019)

Understanding the Binding Specificity of G-Protein Coupled Receptors toward G-Proteins and Arrestins: Application to the Dopamine Receptor Family. - 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 (J. Chem. Inf. Model., 2020)

QSAR-Co-X: an open source toolkit for multitarget QSAR modelling. - Amit Kumar Halder; M. Natália Dias Soeiro Cordeiro (J. Cheminformatics, 2021)

Multi-model in silico characterization of 3-benzamidobenzoic acid derivatives as partial agonists of Farnesoid X receptor in the management of NAFLD. - Soumya Mitra; Amit Kumar Halder; Nilanjan Ghosh; Subhash C. Mandal; M. Natália Dias Soeiro Cordeiro (Comput. Biol. Medicine, 2023)

Unveiling structural determinants for FXR antagonism in 1,3,4-trisubstituted-Pyrazol amide derivatives: A multi-scale in silico modelling approach. - Soumya Mitra; Amit Kumar Halder; Arup Koley; Nilanjan Ghosh; Parthasarathi Panda; Subhash C. Mandal; M. Natália Dias Soeiro Cordeiro (Comput. Biol. Medicine, 2024)

Optimizing Vanadium-Catalyzed Epoxidation Reactions: Machine-Learning-Driven Yield Predictions and Data Augmentation. - José Ferraz-Caetano; Filipe Teixeira; M. Natália Dias Soeiro Cordeiro (J. Chem. Inf. Model., 2025)