Victor Guallar
Barcelona Supercomputing Center, Spain
Title: PELE Studio: the next generation drug design software
Biography
Biography: Victor Guallar
Abstract
We are clearly assisting a rise of computational predictions in drug design; top pharmaceutical companies are signing large contracts with modeling software companies. This, has been made possible by the improvement in the techniques (algorithms) but also by the rise in computational power, such as the use of graphic processing units (GPUs) in molecular dynamics of docking program. Next generation drug design software, however, will embrace additional (current) technological developments. In this line we are combining PELE, our Monte Carlo sampling technique highlighted as an outstunding achievement in the latest CSAR blind test, with machine learning algorithms, high performance computing and improved 2D/3D visualization techniques. Our aim is to provide a drug design software capable of: i) INTERACTIVE, instantaneous answers; ii) ACCURATE, quantitative answers; iii) SMART: self-learining capabilities; iv) CONNECTING: providing a virtual working space. Our efforts and initial results in this line will be provided in this talk.