Now showing items 1-2 of 2

  • 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.
  • Improvement of protein-ligand binding affinity prediction using machine learning techniques 

    Hernandez, Gabriela; Iglesias, Jelisa; Saen-oon, Suwipa (Barcelona Supercomputing Center, 2015-05-05)
    Conference report
    Open Access
    Predicting protein-ligand binding affinities constitutes a key computational method in the early stages of the drug discovery process. Molecular docking programs attempt to predict them by using mathematical approximations, ...