发明名称 |
Comparative field analysis (CoMFA) utilizing topomeric alignment of molecular fragments |
摘要 |
The static and electrostatic interaction energy fields between probe atoms and the atoms of a topomerically aligned fragment placed in a three-dimensional grid may be used to derive a CoMFA model. The topomeric CoMFA model coefficients may be used to predict partial activity values for fragments not derived from molecules of the activity series. The partial activities can be summed to provide a predicted activity for all fragment positions of the activity series molecules. A Virtual Library in which topomerically aligned fragments are associated with their respective steric and electrostatic interaction energies can be searched for fragments similar in shape to the fragments derived from the molecules of the activity series. The identified fragments can be used with the topomeric CoMFA coefficients to predict their activity if used in the molecular activity series. |
申请公布号 |
US2003236631(A1) |
申请公布日期 |
2003.12.25 |
申请号 |
US20030374741 |
申请日期 |
2003.02.25 |
申请人 |
CRAMER RICHARD D.;JILEK ROBERT J. |
发明人 |
CRAMER RICHARD D.;JILEK ROBERT J. |
分类号 |
C12N;C40B30/02;G01N31/00;G01N33/48;G01N33/50;G06F19/00;G06F19/16;(IPC1-7):G06F19/00 |
主分类号 |
C12N |
代理机构 |
|
代理人 |
|
主权项 |
|
地址 |
|