US10216910: Simulated carbon and proton NMR chemical shifts based binary fingerprints for virtual screening

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The invention discloses a method to generate and analyse NMR chemical shift-based binary fingerprints for virtual high throughput screening in drug discovery. Further, the invention provides a method to analyse NMR chemical shifts based binary fingerprints that have implications for encoding several properties of a molecule besides the basic framework or scaffold and determining its propensity towards a particular bioactivity class.

Patent No:: US10216910
Application No:: 14/901151
Filing Date:: 28-12-2015
Issue Date:: 26-02-2019
Applicant:: CSIR-National Chemical Laboratory (CSIR-NCL), Pune
Inventor(s):: Muthukumarasamy Karthikeyan; Renu Vyas; Pattuparambil Ramanpillai Rajamohanan
IPC Classification:: G16C 20/30, G16C 20/20, G16B 35/00, G16C 20/60, G16C 20/40, G16C 20/30
Country:: United States of America

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