发明申请
US20160140326A1 SIMULATED CARBON AND PROTON NMR CHEMICAL SHIFTS BASED BINARY FINGERPRINTS FOR VIRTUAL SCREENING
审中-公开
用于虚拟筛选的模拟碳和基于核磁共振的化学发光二极管指纹
- 专利标题： SIMULATED CARBON AND PROTON NMR CHEMICAL SHIFTS BASED BINARY FINGERPRINTS FOR VIRTUAL SCREENING
- 专利标题（中）： 用于虚拟筛选的模拟碳和基于核磁共振的化学发光二极管指纹
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申请号： US14901151申请日： 2014-06-25
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公开(公告)号： US20160140326A1公开(公告)日： 2016-05-19
- 发明人: MUTHUKUMARASAMY KARTHIKEYAN , RENU VYAS , PATTUPARAMBIL RAMANPILLAI RAJAMOHANAN
- 申请人： COUNCIL OF SCIENTIFIC & INDUSTRIAL RESEARCH
- 优先权： IN1874/DEL/2013 20130625
- 国际申请： PCT/IB2014/062585 WO 20140625
- 主分类号： G06F19/00
- IPC分类号： G06F19/00
摘要：
The invention discloses a method to generate and analyze NMR chemical shift based binary fingerprints for virtual high throughput screening in drug discovery. Further, the invention provides a method to analyze NMR chemical shifts based binary fingerprints that has implications for encoding several properties of a molecule besides the basic framework or scaffold and determine its propensity towards a particular bioactivity class.
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