In Silico Studies toward the Discovery of New Anti-HIV Nucleoside Compounds with the Use of TOPS-MODE and 2D/3D Connectivity Indices, 1. Pyrimidyl Derivatives. - Ernesto Estrada; Santiago Vilar; Eugenio Uriarte; Yaquelin Gutierrez (J. Chem. Inf. Comput. Sci., 2002)

Symmetry considerations in Markovian chemicals 'in silico' design (MARCH-INSIDE) I: central chirality codification, classification of ACE inhibitors and prediction of sigma-receptor antagonist activities. - Humberto González Díaz; Ivan Hernández Sánchez; Eugenio Uriarte; Lourdes Santana (Comput. Biol. Chem., 2003)

Designing Antibacterial Compounds through a Topological Substructural Approach. - Enrique Molina Pérez; Humberto González Díaz; Maykel Pérez González; Elismary Rodríguez; Eugenio Uriarte (J. Chem. Inf. Model., 2004)

Folding degrees of azurins and pseudoazurins: Implications for structure and function. - Ernesto Estrada; Eugenio Uriarte (Comput. Biol. Chem., 2005)

In Silico Studies toward the Discovery of New Anti-HIV Nucleoside Compounds through the Use of TOPS-MODE and 2D/3D Connectivity Indices. 2. Purine Derivatives. - Santiago Vilar; Ernesto Estrada; Eugenio Uriarte; Lourdes Santana; Yaquelin Gutierrez (J. Chem. Inf. Model., 2005)

An Integrated in Silico Analysis of Drug-Binding to Human Serum Albumin. - Ernesto Estrada; Eugenio Uriarte; Enrique Molina Pérez; Yamil Simón-Manso; George W. A. Milne (J. Chem. Inf. Model., 2006)

Erratum to "Folding degrees of azurins and pseudoazurins. Implications for structure and function" [Computational Biology and Chemistry 29 (2005) 345-353]. - Ernesto Estrada; Eugenio Uriarte (Comput. Biol. 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)

2D-RNA-coupling numbers: A new computational chemistry approach to link secondary structure topology with biological function. - Humberto González Díaz; Guillermín Agüero-Chapín; Javier Varona; Reinaldo Molina Ruiz; Giovanna Delogu; Lourdes Santana; Eugenio Uriarte; Gianni Podda (J. Comput. Chem., 2007)

Computational chemistry comparison of stable/nonstable protein mutants classification models based on 3D and topological indices. - Humberto González Díaz; Yunierkis Pérez-Castillo; Gianni Podda; Eugenio Uriarte (J. Comput. Chem., 2007)

QSAR model for alignment-free prediction of human breast cancer biomarkers based on electrostatic potentials of protein pseudofolding HP-lattice networks. - Santiago Vilar; Humberto González Díaz; Lourdes Santana; Eugenio Uriarte (J. Comput. Chem., 2008)

Computational chemistry study of 3D-structure-function relationships for enzymes based on Markov models for protein electrostatic, HINT, and van der Waals potentials. - Riccardo Concu; Gianni Podda; Eugenio Uriarte; Humberto González Díaz (J. Comput. Chem., 2009)

Designing novel antitrypanosomal agents from a mixed graph-theoretical substructural approach. - Alejandro Speck Planche; Marcus Tulius Scotti; Vicente de Paulo Emerenciano; América García López; Enrique Molina Pérez; Eugenio Uriarte (J. Comput. Chem., 2010)

Drug-drug interaction through molecular structure similarity analysis. - Santiago Vilar; Rave Harpaz; Eugenio Uriarte; Lourdes Santana; Raul Rabadan; Carol Friedman (J. Am. Medical Informatics Assoc., 2012)

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)