PELE SIMULATION PLATFORM
Software for predicting the dynamic interactions between proteins and ligands.
PELE (Protein Energy Landscape Exploration) is one of NBD’s core simulation technologies. It has been developed over more than 10 years in one of the most reputed simulation groups in Europe (Barcelona Supercomputing Center), backed up by several international grants such as the Advanced European Research Council grant. It is a simulation program that combines a Monte Carlo stochastic approach with protein structure prediction and energy minimization algorithms. It can be used for solving a wide variety of molecular recognition problems.Learn more
ED/MD SUITE SIMULATION
Suite method to explore the flexibility of macromolecular targets and their use in rational drug design.
ED/MD is one of NBD’s core structure-based drug design technologies. It has been developed in one of the most highly reputed simulation groups in Europe (M. Orozco group, Institute of Research in Biomedicine, Barcelona). It is a simulation technology that allows to quickly perturb a binding site of a receptor of known 3D structure with the goal of generating alternative conformations for ensemble docking and virtual screening purposes.Learn more
Virtual compound library built with synthetic chemical knowledge with the purpose of complementing the chemistry available in current catalogues.
ChemistriX is one of NBD’s core cheminformatics technologies. It has been developed over 2 years by the interaction of cheminformaticians and a wide panel of experienced medicinal chemists working in the industry. It is a generic virtual compound library built with synthetic chemical knowledge with the purpose of complementing the chemistry available in current catalogues. It represents a novel pool of chemistry with which to carry out virtual screening.Learn more
In order to perform most of rational small molecule design tasks NBD is endowed, among a series of different softwares, with one of the most highly regarded platforms in the industry, the Schrodinger suite of programes.