The fragment libraries are characterized by biophysical analytical techniques like IR (Infra Red), NMR and Mass Spectroscopy. Although fragments sample most of the relevant chemical space yet they leave scope for ligand optimization in terms of hydrophilicity, hydrophobicity, steric features etc. Virtual drug like molecules can be generated combinatorially from a fixed number of possible chemical structural fragments therefore pre-screening fragments for their goodness of fit instead of fully enumerated libraries seems a more efficient approach. 1 where both carbon and proton NMR of an organic compound 1 and the corresponding peak assignments of its constituent fragments are highlighted.įragment based virtual screening methods are gaining precedence in Lead Identification (LI) and Lead Optimization (LO) phases of drug discovery processes. A molecule can be theoretically disintegrated into its constituent fragments wherein each of the fragments corresponds to a peak in the entire NMR spectrum with fixed chemical shift values on the ppm scale. 15 and 16 depict the typical chemical shift values (in ppm) of proton and carbon NMR of the commonly known fragment space. It is represented by δ (delta) and is usually mentioned as part per million, (ppm). The factors affecting chemical shift values include electron density around proton, electronegativity of neighboring groups, anisotropic induced magnetic fields. Chemical shifts also enable identification of the environment of a proton and reveal the steric, electronic and spatial arrangement of the neighboring atoms. It is indicative of the overall structure of a molecule and explains its exact electronic environment as well as its local geometry and hybridization thus encoding several properties of the molecule including protein binding. Chemical shift provides NMR its diagnostic power to routinely reveal conformation and stereochemistry at the functional group level. First step in a spectral analysis is to detect the characteristic structural fragments and their corresponding chemical shift values. Traditionally structure elucidation of a given organic compound, either synthesized or naturally occurring is assisted by NMR mainly 1H and 13Cspectroscopy.
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BACKGROUND AND PRIOR ART OF THE INVENTION More particularly, the invention provides a method to analyze NMR chemical shifts based binary fingerprints that have implications for encoding several properties of a molecule besides the basic framework or scaffold to determine its propensity towards a particular bioactivity class. This invention relates to a method to identify/analyze NMR (Nuclear Magnetic Resonance) chemical shifts based binary fingerprints for virtual high throughput screening in drug discovery. 25, 2013, the disclosures of which are incorporated by reference in their entirety. 25, 2014, which claims priority to Indian patent application no. This application is a National Stage of International Application No.