Browsing by Author "Estrada, Jorge"
Iglesias, Jelisa; Sae-oon, Suwipa; Hernandez, Gabriela; Estrada, Jorge; Gavaldà Mestre, Ricard; Guallar, Victor (Barcelona Supercomputing Center, 2015-05-05)
Open AccessThis 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.
Gilabert, Joan F.; Lecina, Daniel; Estrada, Jorge; Guallar, Victor (Wiley, 2018-12-21)
Part of book or chapter of book
Open AccessThis 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 ...
Hermosilla, Pedro; Estrada, Jorge; Guallar, Víctor; Ropinski, Timo; Vinacua Pla, Álvaro; Vázquez Alcocer, Pere Pau (2017-01-01)
Open AccessMolecular 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 ...
Hermosilla, Pedro; Estrada, Jorge; Guallar, Victor; Ropinski, Timo; Vinacua, Álvar; Vázquez, Pere-Pau (IEEE, 2017-01)
Open AccessMolecular 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 ...
Vázquez Alcocer, Pere Pau; Hermosilla Casajús, Pedro; Guallar, Víctor; Estrada, Jorge; Vinacua Pla, Álvaro (2018-06)
Open AccessThe 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 ...