Now showing items 1-4 of 4

  • Challenges of docking in large, flexible and promiscuous binding sites 

    Kotev, Martin; Soliva, Robert; Orozco, Modesto (Elsevier, 2016-10-15)
    Article
    Open Access
    After decades of work, the correct determination of the binding mode of a small molecule into a target protein is still a challenging problem, whose difficulty depends on: (i) the sizes of the binding site and the ligand; ...
  • Computational Prediction of HIV-1 Resistance to Protease Inhibitors 

    Hosseini, Ali; Alibés, Andreu; Noguera-Julian, Marc; Gil, Victor; Paredes, Roger; Soliva, Robert; Orozco, Modesto; Guallar, Víctor (American Chemical Society, 2016-04-15)
    Article
    Open Access
    Development of mutations in HIV-1 PR hinders the activity of antiretroviral drugs, forcing changes in drug prescription. Most resistance assessments used to date rely on expert-based rules on predefined sets of stereotypical ...
  • Computational structure‐based drug design: Predicting target flexibility 

    Iglesias, Jelisa; Saen-oon, Suwipa; Soliva, Robert; Guallar, Victor (Wiley, 2018-04-29)
    Article
    Open Access
    The role of molecular modeling in drug design has experienced a significant revamp in the last decade. The increase in computational resources and molecular models, along with software developments, is finally introducing ...
  • Pushing the Limits of Computational Structure-Based Drug Design with a Cryo-EM Structure: The Ca2+ Channel α2δ-1 Subunit as a Test Case 

    Kotev, Martin; Pascual, Rosalia; Almansa, Carmen; Guallar, Victor; Soliva, Robert (American Chemical Society, 2018-07-27)
    Article
    Open Access
    Cryo-electron microscopy (cryo-EM) is emerging as a real alternative for structural elucidation. In spite of this, very few cryo-EM structures have been described so far as successful platforms for in silico drug design. ...