Publicaciones en las que colabora con Álvaro Cortés Cabrera (16)

2019

  1. Identification of NEK3 and MOK as novel targets for lithium

    Chemical Biology and Drug Design

  2. Unravelling the covalent binding of zampanolide and taccalonolide AJ to a minimalist representation of a human microtubule

    Journal of Computer-Aided Molecular Design, Vol. 33, Núm. 7, pp. 627-644

2017

  1. Making sense of the past: Hyperstability of ancestral thioredoxins explained by free energy simulations

    Physical Chemistry Chemical Physics, Vol. 19, Núm. 34, pp. 23239-23246

  2. Structural rationale for the cross-resistance of tumor cells bearing the A399V variant of elongation factor eEF1A1 to the structurally unrelated didemnin B, ternatin, nannocystin A and ansatrienin B

    Journal of Computer-Aided Molecular Design, Vol. 31, Núm. 10, pp. 915-928

2016

  1. Stepwise Simulation of 3,5-Dihydro-5-methylidene-4H-imidazol-4-one (MIO) Biogenesis in Histidine Ammonia-lyase

    Biochemistry, Vol. 55, Núm. 41, pp. 5854-5864

2015

  1. A computational fragment-based de novo design protocol guided by ligand efficiency indices (LEI)

    Methods in Molecular Biology, Vol. 1289, pp. 89-100

  2. Enantioselective oxidation of galactitol 1-phosphate by galactitol-1-phosphate 5-dehydrogenase from Escherichia coli

    Acta Crystallographica Section D: Biological Crystallography, Vol. 71, pp. 1540-1554

  3. Ligand-Based Drug Discovery and Design

    In Silico Drug Discovery and Design: Theory, Methods, Challenges, and Applications (CRC Press), pp. 99-122

2014

  1. ALFA: Automatic ligand flexibility assignment

    Journal of Chemical Information and Modeling, Vol. 54, Núm. 1, pp. 314-323

  2. Esterase LpEst1 from Lactobacillus plantarum: A novel and atypical member of the αβ hydrolase superfamily of enzymes

    PLoS ONE, Vol. 9, Núm. 3

  3. Microwave-assisted synthesis of potent PDE7 inhibitors containing a thienopyrimidin-4-amine scaffold

    Organic and Biomolecular Chemistry, Vol. 12, Núm. 24, pp. 4233-4242

  4. Molecular recognition of epothilones by microtubules and tubulin dimers revealed by biochemical and NMR approaches

    ACS Chemical Biology, Vol. 9, Núm. 4, pp. 1033-1043

2013

  1. Comparison of ultra-fast 2D and 3D ligand and target descriptors for side effect prediction and network analysis in polypharmacology

    British Journal of Pharmacology, Vol. 170, Núm. 3, pp. 557-567

2012

  1. A reverse combination of structure-based and ligand-based strategies for virtual screening

    Journal of Computer-Aided Molecular Design, Vol. 26, Núm. 3, pp. 319-327

  2. AtlasCBS: A web server to map and explore chemico-biological space

    Journal of Computer-Aided Molecular Design, Vol. 26, Núm. 9, pp. 995-1003

  3. MM-ISMSA: An ultrafast and accurate scoring function for protein-protein docking

    Journal of Chemical Theory and Computation, Vol. 8, Núm. 9, pp. 3395-3408