Invention Application
WO2009032727A1 DOCKING POSE SELECTION OPTIMIZATION VIA NMR CHEMICAL SHIFT PERTURBATION ANALYSIS
审中-公开
通过核磁共振化学振荡分析的阻塞位选择优化
- Patent Title: DOCKING POSE SELECTION OPTIMIZATION VIA NMR CHEMICAL SHIFT PERTURBATION ANALYSIS
- Patent Title (中): 通过核磁共振化学振荡分析的阻塞位选择优化
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Application No.: PCT/US2008/074571Application Date: 2008-08-28
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Publication No.: WO2009032727A1Publication Date: 2009-03-12
- Inventor: WANG, Bing , MERZ, Kenneth, Malcolm
- Applicant: UNIVERSITY OF FLORIDA RESEARCH FOUNDATION, INC. , WANG, Bing , MERZ, Kenneth, Malcolm
- Applicant Address: 223 Grinter Hall Gainesville, FL 32611 US
- Assignee: UNIVERSITY OF FLORIDA RESEARCH FOUNDATION, INC.,WANG, Bing,MERZ, Kenneth, Malcolm
- Current Assignee: UNIVERSITY OF FLORIDA RESEARCH FOUNDATION, INC.,WANG, Bing,MERZ, Kenneth, Malcolm
- Current Assignee Address: 223 Grinter Hall Gainesville, FL 32611 US
- Agency: EISENSCHENK, Frank, C.
- Priority: US60/969,186 20070831
- Main IPC: G01N33/53
- IPC: G01N33/53 ; G06F19/00
Abstract:
Using NMRScore to generate an RMSD and evaluating whether the RMSD is below 1 ppm, in order to indicate that a docking software generated pose is a good match with the experimental assessment of a paradigm protein target and paradigm ligand, and therefore that the pose will be useful and accurate for the same target and similar ligands, or similar targets and the same ligands.
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