PELE
Our Protein Energy Landscape Exploration (PELE, Borrelly et al. 2005 J. Chem. Theo. Comput. 1(6), 1304-1311) tool combines protein structure prediction algorithms and Metropolis Monte Carlo techniques to efficiently tackle tasks like predicting binding sites, docking pose refinement and ranking, protein surface exploration to look for binding sites or modelling exit path of a ligand. One of the main characteristics of PELE is its ability to explore the degrees of freedom of both ligands and proteins while keeping a low computational cost.
pyDock
pyDock is a protein-protein docking algorithm (Cheng et al. 2007 Proteins 68, 503-515) that uses electrostatics, desolvation energy and a limited van der Waals contribution to score rigid-body docking poses (pyDockSER). pyDock participates in CAPRI (Critical Assessment of PRediction of Interactions) under the name of “Fernandez-Recio”. You can evaluate its performance among the rest of participants visiting the summary provided by Yang Shen from Vadja Team.
Third party software
In order to perform most of rational small molecule design tasks Nostrum Suite supports third party software including one of the most highly regarded platforms in the industry, the Schrödinger suite of programs. Moreover, Nostrum Suite counts with other non-proprietary software programs where we have extensive expertise such as AMBER20, GROMACS, AutoDock, rDock or Chemical Checker to complete its portfolio of technologies.
Our software is licensed under two models
Nostrum Suite® is offered through 2 different license models:
- Premium: for users that require usage of the technology provided in the Nostrum Suite® or want to run it on their own premises.
- Cloud: for users that require a moderate usage of the technology provided in the Nostrum Suite®. This license includes unlimited access to the Nostrum Suite® software. However, its usage is restricted to a private
HPC cluster installed by Nostrum Biodiscovery.
