Molegro, a bioinformatics startup in Aarhus, Denmark, launched at the beginning of March the first software module in a suite of bioinformatics programmes aimed at aiding the drug discovery process
Molegro MVD is an innovative virtual docking programme for ligands against protein targets.
MolDock the docking engine in Molegro is based on a new heuristic search algorithm that combines 'differential evolution' with a cavity prediction algorithm.
The docking scoring function of MolDock is an extension of the 'piecewise linear potential' (PLP) including new hydrogen bonding and electrostatic terms.
To further improve docking accuracy, a re-ranking scoring function is introduced which identifies the most promising docking solution from the solutions obtained by the docking algorithm.
In initial trials docking accuracy of MolDock has been evaluated by docking flexible ligands to 77 protein targets.
The experimental results have been compared with the published results from other major virtual docking software.
Molegro was able to identify the correct binding mode of 87% of the complexes.
This is very much better than many of the currently available programmes.
Molegro MVD is configured to run on a variety of platforms; Unix, Linux, Mac, PC etc.
It is now available for trial as a 30 day evaluation.
