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1. (WO2014207670) SIMULATED CARBON AND PROTON NMR CHEMICAL SHIFTS BASED BINARY FINGERPRINTS FOR VIRTUAL SCREENING
Latest bibliographic data on file with the International Bureau   

Pub. No.:    WO/2014/207670    International Application No.:    PCT/IB2014/062585
Publication Date: 31.12.2014 International Filing Date: 25.06.2014
IPC:
G06F 19/00 (2011.01)
Applicants: COUNCIL OF SCIENTIFIC & INDUSTRIAL RESEARCH [IN/IN]; Anusandhan Bhawan Rafi Marg New Delhi 110 001 (IN)
Inventors: KARTHIKEYAN, Muthukumarasamy; (IN).
VYAS, Renu; (IN).
RAJAMOHANAN, Pattuparambil Ramanpillai; (IN)
Agent: NAIR, Manisha Singh; (IN)
Priority Data:
1874/DEL/2013 25.06.2013 IN
Title (EN) SIMULATED CARBON AND PROTON NMR CHEMICAL SHIFTS BASED BINARY FINGERPRINTS FOR VIRTUAL SCREENING
(FR) EMPREINTES DIGITALES BINAIRES BASÉES SUR DES DÉCALAGES CHIMIQUES EN RMN SIMULÉE DU CARBONE ET DU PROTON POUR CRIBLAGE VIRTUEL
Abstract: front page image
(EN)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.
(FR)Cette invention concerne un procédé permettant de générer et d'analyser des empreintes digitales binaires basées sur des décalages chimiques en RMN pour le criblage virtuel à haut débit dans le domaine de la découverte de médicaments. De plus, cette invention concerne un procédé permettant d'analyser des empreintes digitales binaires basées sur des décalages chimiques en RMN ayant des implications dans le codage de plusieurs propriétés d'une molécule, outre le squelette ou l'échafaudage de base et qui déterminent sa propension envers une classe de bioactivité particulière.
Designated States: AE, AG, AL, AM, AO, AT, AU, AZ, BA, BB, BG, BH, BN, BR, BW, BY, BZ, CA, CH, CL, CN, CO, CR, CU, CZ, DE, DK, DM, DO, DZ, EC, EE, EG, ES, FI, GB, GD, GE, GH, GM, GT, HN, HR, HU, ID, IL, IN, IR, IS, JP, KE, KG, KN, KP, KR, KZ, LA, LC, LK, LR, LS, LT, LU, LY, MA, MD, ME, MG, MK, MN, MW, MX, MY, MZ, NA, NG, NI, NO, NZ, OM, PA, PE, PG, PH, PL, PT, QA, RO, RS, RU, RW, SA, SC, SD, SE, SG, SK, SL, SM, ST, SV, SY, TH, TJ, TM, TN, TR, TT, TZ, UA, UG, US, UZ, VC, VN, ZA, ZM, ZW.
African Regional Intellectual Property Organization (BW, GH, GM, KE, LR, LS, MW, MZ, NA, RW, SD, SL, SZ, TZ, UG, ZM, ZW)
Eurasian Patent Organization (AM, AZ, BY, KG, KZ, RU, TJ, TM)
European Patent Office (AL, AT, BE, BG, CH, CY, CZ, DE, DK, EE, ES, FI, FR, GB, GR, HR, HU, IE, IS, IT, LT, LU, LV, MC, MK, MT, NL, NO, PL, PT, RO, RS, SE, SI, SK, SM, TR)
African Intellectual Property Organization (BF, BJ, CF, CG, CI, CM, GA, GN, GQ, GW, KM, ML, MR, NE, SN, TD, TG).
Publication Language: English (EN)
Filing Language: English (EN)