Publicaciones en colaboración con investigadoras/es de Centro de Investigación y de Estudios Avanzados (5)

2009

  1. Enthalpic nature of the CH/π interaction involved in the recognition of carbohydrates by aromatic compounds, confirmed by a novel interplay of NMR, calorimetry, and theoretical calculations

    Journal of the American Chemical Society, Vol. 131, Núm. 50, pp. 18129-18138

  2. Unified QSAR approach to antimicrobials. 4. Multi-target QSAR modeling and comparative multi-distance study of the giant components of antiviral drug-drug complex networks

    Bioorganic and Medicinal Chemistry, Vol. 17, Núm. 2, pp. 569-575

2008

  1. MMM-QSAR recognition of ribonucleases without alignment: Comparison with an HMM model and isolation from Schizosaccharomyces pombe, prediction, and experimental assay of a new sequence

    Journal of Chemical Information and Modeling, Vol. 48, Núm. 2, pp. 434-448

  2. Unified QSAR approach to antimicrobials. Part 3: First multi-tasking QSAR model for Input-Coded prediction, structural back-projection, and complex networks clustering of antiprotozoal compounds

    Bioorganic and Medicinal Chemistry, Vol. 16, Núm. 11, pp. 5871-5880

2005

  1. The origin of one-bond C-H coupling constants in OCH fragments: Not primarily nO→σCH*, delocalization

    Angewandte Chemie - International Edition, Vol. 44, Núm. 16, pp. 2360-2364