Molegro AsP, a bioinformatics startup company, located at the Bioinformatics Centre at the University of Aarhus Denmark, has launched its first software module in a suite of bioinformatics programmes aimed at aiding the drug discovery process.
Molegro MVD is a 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 per cent of the complexes.
ed.baily@lightwave-scientific.com
