LiBELa (acronym for Ligand Binding Energy Landscape) is a hybrid docking tool developed in our group. LiBELa combines a ligand similarity search with a receptor-based complementarity analysis for ligand docking. This hybrid approach is achieved by posing a search ligand over a reference ligand using the match in molecular shape and charge distribution as the criteria. This search is similar to the ligand similarity analysis implemented in MolShaCS. Afterwards, the receptor-ligand interaction energy is minimized by keeping the receptor fixed and moving the ligand within the receptor active site.
The ligand flexibility is treated internally by the generation of multiple low-energy conformers of the search ligand using the genetic algorithm as implemented in OpenBabel.
For virtual screening purposes, the interaction energies can be pre-computed in molecular grids. The computation is done on the fly, assuming the geometric mean approximation.
A Qt graphical user interface is available (see below) and is distributed together with the program.
LiBELa is available for the scientific community as precompiled binaries and source code. The details on how to obtain and install LiBELa will be provided soon.