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)

Computational chemistry development of a unified free energy Markov model for the distribution of 1300 chemicals to 38 different environmental or biological systems. - Maykel Cruz-Monteagudo; Humberto González Díaz; Guillermín Agüero-Chapín; Lourdes Santana; Fernanda Borges; Elena Rosa Domínguez; Gianni Podda; Eugenio Uriarte (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)

Unified QSAR & network-based computational chemistry approach to antimicrobials. II. Multiple distance and triadic census analysis of antiparasitic drugs complex networks. - Francisco J. Prado-Prado; Florencio M. Ubeira; Fernanda Borges; Humberto González Díaz (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)

Classifier Ensemble Based on Feature Selection and Diversity Measures for Predicting the Affinity of A2B Adenosine Receptor Antagonists. - Isis Bonet; Pedro Franco-Montero; Virginia Rivero; Marta Teijeira; Fernanda Borges; Eugenio Uriarte; Aliuska Morales Helguera (J. Chem. Inf. Model., 2013)

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)

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)