The NRGsuite is a PyMOL plugin that permits the detection of surface cavities in macromolecules, their refinement, calculation of volume (left-hand side image below) and use, individually or jointly, as target binding-sites for docking simulations with FlexAID. The NRGsuite offers users control over a large number of important parameters in docking simulations including the assignment of flexile side-chains and the definition of geometric constraints (to simulate covalent docking). Furthermore, the NRGsuite permits the visualization of the docking simulation in real time (right-hand side image below).

The NRGsuite offers a convenient and user-friendly manner to perform docking simulations for structure-based drug design and the exploration of FlexAID simulation parameters as well as preparation of input files for large-scale runs of FlexAID on its own (for virtual screening). The NRGsuite is also an excellent tool for teaching. Please take the time to cite FlexAID36 and the NRGsuite40 if you use it.

NRGsuite manual and executables (version 2.48j): Manual, Linux 32-bit, Linux 64-bit, Windows 32-bit, Windows 64-bit, MacOSX.