Departamento de Química Orgánica
Departamento
Ernesto
Estrada
Publicacións nas que colabora con Ernesto Estrada (16)
2010
-
Structural contributions of substrates to their binding to P-glycoprotein. A TOPSMODE approach
Current Pharmaceutical Design, Vol. 16, Núm. 24, pp. 2676-2709
2008
2007
-
Erratum to "Folding degrees of azurins and pseudoazurins. Implications for structure and function" [Comput. Biol. Chem. 29 (2005) 345-353] (DOI:10.1016/j.compbiolchem.2005.06.005)
Computational Biology and Chemistry
-
Erratum: Effect of protein folding on the stability of protein-ligand complexes (Journal of Proteome Research (2006) 5 (105-111))
Journal of Proteome Research
2006
-
An integrated in silico analysis of drug-binding to human serum albumin
Journal of Chemical Information and Modeling, Vol. 46, Núm. 6, pp. 2709-2724
-
Effect of protein backbone folding on the stability of protein-ligand complexes
Journal of Proteome Research, Vol. 5, Núm. 1, pp. 105-111
2005
-
Folding degrees of azurins and pseudoazurins: Implications for structure and function
Computational Biology and Chemistry, Vol. 29, Núm. 5, pp. 345-353
-
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
Journal of Chemical Information and Modeling, Vol. 45, Núm. 2, pp. 502-514
2003
-
From molecular graphs to drugs. A review on the use of topological indices in drug design and discovery
Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry, Vol. 42, Núm. 6, pp. 1315-1329
-
Quantitative structure-toxicity relationships using TOPS-MODE. 3. Structural factors influencing the permeability of commercial solvents through living human skin
SAR and QSAR in Environmental Research, Vol. 14, Núm. 2, pp. 145-163
2002
-
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
Journal of Chemical Information and Computer Sciences, Vol. 42, Núm. 5, pp. 1194-1203
2001
-
Quantitative structure--toxicity relationships using TOPS-MODE. 1. Nitrobenzene toxicity to Tetrahymena pyriformis.
SAR and QSAR in environmental research, Vol. 12, Núm. 3, pp. 309-324
-
Quantitative structure-toxicity relationships using TOPS-MODE. 2. Neurotoxicity of a non-congeneric series of solvents.
SAR and QSAR in environmental research, Vol. 12, Núm. 5, pp. 445-459
-
Recent advances on the role of topological indices in drug discovery research
Current Medicinal Chemistry, Vol. 8, Núm. 13, pp. 1573-1588
2000
-
A novel approach for the virtual screening and rational design of anticancer compounds
Journal of Medicinal Chemistry, Vol. 43, Núm. 10, pp. 1975-1985
-
Synthesis, X-ray molecular structure, and semiempirical calculations of a new heteroarylpiperazine derivative
Structural Chemistry, Vol. 11, Núm. 4, pp. 249-256