Publicacións nas que colabora con Ernesto Estrada (16)

2010

  1. Structural contributions of substrates to their binding to P-glycoprotein. A TOPSMODE approach

    Current Pharmaceutical Design, Vol. 16, Núm. 24, pp. 2676-2709

2008

  1. Quantitative structure-antibacterial activity relationship modeling using a combination of piecewise linear regression-discriminant analysis (I): Quantum chemical, topographic, and topological descriptors

    International Journal of Quantum Chemistry

2007

  1. 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

  2. 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

  1. 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

  2. Effect of protein backbone folding on the stability of protein-ligand complexes

    Journal of Proteome Research, Vol. 5, Núm. 1, pp. 105-111

2005

  1. Folding degrees of azurins and pseudoazurins: Implications for structure and function

    Computational Biology and Chemistry, Vol. 29, Núm. 5, pp. 345-353

  2. 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

  1. 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

  2. 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

  1. 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

  1. 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

  2. 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

  3. Recent advances on the role of topological indices in drug discovery research

    Current Medicinal Chemistry, Vol. 8, Núm. 13, pp. 1573-1588

2000

  1. A novel approach for the virtual screening and rational design of anticancer compounds

    Journal of Medicinal Chemistry, Vol. 43, Núm. 10, pp. 1975-1985

  2. Synthesis, X-ray molecular structure, and semiempirical calculations of a new heteroarylpiperazine derivative

    Structural Chemistry, Vol. 11, Núm. 4, pp. 249-256