NBD Suite


PELE Platform is a comprehensive software solution for life sciences encompassing molecular modeling in Drug Discovery and Enzyme Engineering with Bioinformatics and Artificial Intelligence packages. It has the capacity to retrieve results within a matter of hours and is currently used by big and midsize pharmaceutical companies as well as contract research organisations to accelerate molecular research projects.


Artificial Intelligence

The Artificial Intelligence section combines the simulation data with a number of 2D/3D molecular descriptors and fingerprints to predict various ligand properties and hence accelerate the Lead Optimization stage of the drug design process.



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). You can evaluate its performance among the rest of participants visiting the summary provided by Yang Shen from Vadja Team. pyDock is participating in CAPRI under the name of "Fernandez-Recio".


ChemistriX is one of NBD’s core chemoinformatics proprietary technologies. It has been developed over 2 years by the interaction of modellers 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 and unique chemistry library to carry out virtual screening.


ED/MD is one of NBD’s core Structure-Based Drug Design technologies, 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.

Third-party Technologies

In order to perform most of rational small molecule design tasks NBD is endowed, among a series of different software packages, with one of the most highly regarded platforms in the industry, the Schrödinger suite of programs. Moreover, NBD counts with other non-proprietary software programs where we have extensive expertise such as AMBER2020, GROMACS, AutoDock, rDock or Chemical Checker to complete its portfolio of technologies.