Simulated carbon and proton NMR chemical shifts based binary fingerprints for virtual screening

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United States of America Patent

PATENT NO 10216910
APP PUB NO 20160140326A1
SERIAL NO

14901151

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Abstract

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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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COUNCIL OF SCIENTIFIC & INDUSTRIAL RESEARCHNEW DELHI 110001

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Inventor(s)

Inventor Name Address # of filed Patents Total Citations
Karthikeyan, Muthukumarasamy Maharashtra, IN 12 116
Rajamohanan, Pattuparambil Ramanpillai Maharashtra, IN 1 10
Vyas, Renu Maharashtra, IN 4 23

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