公开(公告)号：EP1358611A2

公开(公告)日：2003-11-05

申请号：EP01956015.0

申请日：2001-07-30

申请人： LION bioscience AG

发明人： GRASS, George, M. ,  LEESMAN, Glen, D. ,  NORRIS, Daniel ,  SINKO, Patrick ,  ATHWAL, Jehangir ,  SAGE, Carleton ,  BREMER, Troy ,  HOLME, Kevin

IPC分类号： G06F19/00

CPC分类号： G06F19/704 ,  G06F19/3418 ,  G06F19/707 ,  G16H50/50

摘要： A method for developing a predictive model of a chemical compound property. The method includes obtaining at least one descriptor from structural data for each of a plurality of compounds. At least one chemical compound property is obtained for each of the plurality of compounds. The predictive model is developed by mapping the at least one descriptor to the chemical compound property. The chemical compound property may be an ADME property. The ADME property may be absorption. The chemical compound property may also be a toxicity property.