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.

公开(公告)号：EP1386274A2

公开(公告)日：2004-02-04

申请号：EP01956037.4

申请日：2001-07-30

申请人： LION bioscience AG

发明人： LEESMAN, Glen, D. ,  NORRIS, Daniel, A. ,  SINKO, Patrick, J. ,  HOLME, Kevin ,  IZHIKEVICH, Tatyana ,  DOERR-STEVENS, Julie ,  LECLUYSE, Edward ,  THAKKER, Dhiren, R. ,  GRASS, George, M.

IPC分类号： G06F19/00

CPC分类号： G06F19/704 ,  G06F19/00 ,  G16H10/40 ,  G16H50/50

摘要： A system for simulating metabolism of a compound in a mammal is disclosed that includes a metabolism simulation model of a mammalian liver. This model has equations which when executed on a computer, calculate the rate of metabolism of the compound in the cells of the mammalian liver and a rate of transport of the compound into the cells, wherein the simulation model determines an amount of the metabolism product. The rate of metabolism may be a rate of depletion of the compound. The metabolism product may be an amount of the compound remaining after the compound's first passage through the mammalian liver (This is not necessarily limited to first pass, nor would it need to be limited to the liver. Intestinal metabolism could also be modeled). The rate of metabolism may alternatively be a rate of accumulation of a metabolite of the compound.

公开(公告)号：EP1358612A2

公开(公告)日：2003-11-05

申请号：EP01957310.4

申请日：2001-07-30

申请人： LION bioscience AG

发明人： GRASS, George, M. ,  LEESMAN, Glen, D. ,  NORRIS, Daniel, A. ,  SINKO, Patrick, J. ,  ATHWAL, Jehangir ,  SAGE, Carleton ,  BREMER, Troy ,  HOLME, Kevin ,  YONG, Lee ,  LEE, Kyoung

IPC分类号： G06F19/00

CPC分类号： G06F19/704 ,  G06F19/00 ,  G06F19/707 ,  G16H10/40 ,  G16H50/50

摘要： Permeability models and methods for creating the models are disclosed. The models include receiving as an input in vitro permeability and structure data for a particular compound. Then the data is mapped to at least one permeability. In some models the data is mapped to a plurality of permeabilities, each associated with a specific region in a mammalian GI tract. Some models may take into consideration solubility, permeability and at least one molecular descriptor associated with the compound of interest.