This version only runs in DS1.7 with PLP602 (an updated version on DS20/PLP615 will be coming soon). It contains three major pipelines, including,
--automatically generate De Novo (Ludi) link library from a fragment sd file by GenFra
--grow scaffold and generate new ligand molecules by fusing the qualified fragments to scaffold using AutoLudi
--refine new ligand molecules by CHARMm followed by scoring w/ MMGBSA or MMPBSA.
For more details on GenFra, AutoLudi and Binding Energy w/ MMGBSA/PBSA, please refer to DS1.7 Help menu. Please note that it is not officially supported by our R&D. Thanks!
