发明名称 |
Methods for predicting properties of molecules |
摘要 |
Structure-activity methods based on molecular descriptors that are a combination of structural information about the through-space and through-bond relationships between components of a molecule's structure and spectral data attributable to those components are disclosed. In some embodiments, a molecule is described by multiple sets of such descriptors to account for flexibility in the structure of the molecule. In a particularly disclosed embodiment, predicted 13C—13C COSY data and 13C—13C distance data are used as descriptors. Models of molecular properties may be established using the disclosed spectral data-activity methods and used to predict the properties of molecules. |
申请公布号 |
US7996156(B2) |
申请公布日期 |
2011.08.09 |
申请号 |
US20030383602 |
申请日期 |
2003.03.07 |
申请人 |
THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES |
发明人 |
BEGER RICHARD D.;WILKES JON G. |
分类号 |
G01N33/48;G01N31/00;G06F7/60;G06F19/00;G06G7/58 |
主分类号 |
G01N33/48 |
代理机构 |
|
代理人 |
|
主权项 |
|
地址 |
|