Now showing items 1-5 of 5

  • Enrichment of virtual screening results using induced-fit techniques 

    Iglesias, Jelisa; Sae-oon, Suwipa; Hernandez, Gabriela; Estrada, Jorge; Gavaldà Mestre, Ricard; Guallar, Victor (Barcelona Supercomputing Center, 2015-05-05)
    Conference report
    Open Access
    This project aims to improve the results of virtual screening and docking techniques used for drug design, using induced-fit techniques and a consensus scoring approach.
  • Monte Carlo Techniques for Drug Design: The Success Case of PELE 

    Gilabert, Joan F.; Lecina, Daniel; Estrada, Jorge; Guallar, Victor (Wiley, 2018-12-21)
    Part of book or chapter of book
    Open Access
    This chapter summarizes the most representative software packages that readily allow running Monte Carlo (MC) simulations in relevant scenarios for drug design. It explores in detail the Protein Energy Landscape Exploration ...
  • Physics-based visual characterization of molecular interaction forces 

    Hermosilla, Pedro; Estrada, Jorge; Guallar, Víctor; Ropinski, Timo; Vinacua Pla, Álvaro; Vázquez Alcocer, Pere Pau (2017-01-01)
    Article
    Open Access
    Molecular simulations are used in many areas of biotechnology, such as drug design and enzyme engineering. Despite the development of automatic computational protocols, analysis of molecular interactions is still a major ...
  • Physics-Based Visual Characterization of Molecular Interaction Forces 

    Hermosilla, Pedro; Estrada, Jorge; Guallar, Victor; Ropinski, Timo; Vinacua, Álvar; Vázquez, Pere-Pau (IEEE, 2017-01)
    Article
    Open Access
    Molecular design procedures, such as drug design and protein engineering’ are complex processes, largely benefiting from computational resources but also from human analysis. In drug design, for example, a costly iterative ...
  • Visual analysis of protein-ligand interactions 

    Vázquez Alcocer, Pere Pau; Hermosilla Casajús, Pedro; Guallar, Víctor; Estrada, Jorge; Vinacua Pla, Álvaro (2018-06)
    Article
    Open Access
    The analysis of protein-ligand interactions is complex because of the many factors at play. Most current methods for visual analysis provide this information in the form of simple 2D plots, which, besides being quite space ...