Publicaciones en colaboración con investigadores/as de Instituto de Química Médica (22)

2019

  1. Acid-base behaviour and binding to double stranded DNA/RNA of benzo[g]phthalazine-based ligands

    New Journal of Chemistry, Vol. 43, Núm. 2, pp. 700-708

2017

  1. Dry selection and wet evaluation for the rational discovery of new anthelmintics

    Molecular Physics, Vol. 115, Núm. 17-18, pp. 2300-2313

2016

  1. A water molecule in the interior of a 1: H -pyrazole Cu2+ metallocage

    New Journal of Chemistry, Vol. 40, Núm. 7, pp. 5670-5674

2015

  1. In silico antibacterial activity modeling based on the TOMOCOMD-CARDD approach

    Journal of the Brazilian Chemical Society, Vol. 26, Núm. 6, pp. 1218-1226

2014

  1. Antiprotozoan lead discovery by aligning dry and wet screening: Prediction, synthesis, and biological assay of novel quinoxalinones

    Bioorganic and Medicinal Chemistry, Vol. 22, Núm. 5, pp. 1568-1585

2012

  1. Synthesis, biological evaluation and chemometric analysis of indazole derivatives. 1,2-Disubstituted 5-nitroindazolinones, new prototypes of antichagasic drug

    European Journal of Medicinal Chemistry, Vol. 58, pp. 214-227

2011

  1. Discovery of novel anti-inflammatory drug-like compounds by aligning in silico and in vivo screening: The nitroindazolinone chemotype

    European Journal of Medicinal Chemistry, Vol. 46, Núm. 12, pp. 5736-5753

  2. Ligand-based discovery of novel trypanosomicidal drug-like compounds: In silico identification and experimental support

    European Journal of Medicinal Chemistry, Vol. 46, Núm. 8, pp. 3324-3330

2010

  1. Zn(ii)-coordination and fluorescence studies of a new polyazamacrocycle incorporating 1H-pyrazole and naphthalene units

    Dalton Transactions, Vol. 39, Núm. 33, pp. 7741-7746

2009

  1. Discovery of novel trichomonacidals using LDA-driven QSAR models and bond-based bilinear indices as molecular descriptors

    QSAR and Combinatorial Science, Vol. 28, Núm. 1, pp. 9-26

2008

  1. Bond-based linear indices in QSAR: Computational discovery of novel anti-trichomonal compounds

    Journal of Computer-Aided Molecular Design, Vol. 22, Núm. 8, pp. 523-540

  2. Diazatetraester 1H-pyrazole crowns as fluorescent chemosensors for AMPH, METH, MDMA (Ecstasy), and dopamine

    Organic Letters, Vol. 10, Núm. 22, pp. 5099-5102

  3. New antitrichomonal drug-like chemicals selected by bond (edge)-based TOMOCOMD-CARDD descriptors

    Journal of Biomolecular Screening, Vol. 13, Núm. 8, pp. 785-794

2006

  1. New ligand-based approach for the discovery of antitrypanosomal compounds

    Bioorganic and Medicinal Chemistry Letters, Vol. 16, Núm. 7, pp. 1898-1904

  2. Non-stochastic quadratic fingerprints and LDA-based QSAR models in hit and lead generation through virtual screening: theoretical and experimental assessment of a promising method for the discovery of new antimalarial compounds

    European Journal of Medicinal Chemistry, Vol. 41, Núm. 4, pp. 483-493

  3. Predicting antitrichomonal activity: A computational screening using atom-based bilinear indices and experimental proofs

    Bioorganic and Medicinal Chemistry, Vol. 14, Núm. 19, pp. 6502-6524

2005

  1. A computer-based approach to the rational discovery of new trichomonacidal drugs by atom-type linear indices

    Current Drug Discovery Technologies, Vol. 2, Núm. 4, pp. 245-265

2001

  1. The crystal structure of 3,5-diisopropyl-4-nitropyrazole from X-ray powder diffraction data

    Journal of Molecular Structure, Vol. 562, Núm. 1-3, pp. 11-17

1997

  1. Phase Transitions in Tris(3,5-dimethylpyrazol-1-yl)methane. The Structure of the High-Temperature Phase from X-ray Powder Diffraction

    Acta Crystallographica Section B: Structural Science, Vol. 53, Núm. 6, pp. 939-944

1994

  1. Acidity and basicity of indazole and its N-methyl derivatives in the ground and in the excited state

    Journal of Physical Chemistry, Vol. 98, Núm. 41, pp. 10606-10612