WIPO logo
Mobile | Deutsch | Español | Français | 日本語 | 한국어 | Português | Русский | 中文 | العربية |
PATENTSCOPE

Search International and National Patent Collections
World Intellectual Property Organization
Search
 
Browse
 
Translate
 
Options
 
News
 
Login
 
Help
 
Machine translation
1. (WO2004003683) CONFORMATIONAL SAMPLING BY SELF-ORGANIZATION
Latest bibliographic data on file with the International Bureau   

Pub. No.:    WO/2004/003683    International Application No.:    PCT/US2003/019905
Publication Date: 08.01.2004 International Filing Date: 26.06.2003
Chapter 2 Demand Filed:    21.01.2004    
IPC:
G01N 33/48 (2006.01), G06F 19/00 (2011.01)
Applicants: 3-DIMENSIONAL PHARMACEUTICALS, INC. [US/US]; Three Lower Makefield Corporate Center, 1020 Stony Hill Road, Suite 300, Yardley, PA 19067 (US) (For All Designated States Except US).
AGRAFIOTIS, Dimitris, K. [US/US]; (US) (For US Only).
XU, Huafeng [CN/US]; (US) (For US Only).
IZRAILEV, Sergei, F. [RU/US]; (US) (For US Only).
SALEMME, Francis, R. [US/US]; (US) (For US Only)
Inventors: AGRAFIOTIS, Dimitris, K.; (US).
XU, Huafeng; (US).
IZRAILEV, Sergei, F.; (US).
SALEMME, Francis, R.; (US)
Agent: NORTON, Vicky, G.; Pillsbury Winthrop, LLP, 11682 El Camino Real, Suite 200, San Diego, CA 92130-2593 (US)
Priority Data:
60/392,372 01.07.2002 US
Title (EN) CONFORMATIONAL SAMPLING BY SELF-ORGANIZATION
(FR) ECHANTILLONNAGE CONFORMATIONNEL PAR AUTO-ORGANISATION
Abstract: front page image
(EN)A self-organizing method, system, and computer program product for generating molecular conformations that are consistent with a set of distance and/or volume constraints. A stochastic proximity embedding (SPE) algorithm evaluates individual distance and/or volume constraints and adjusts the atomic coordinates to minimize violations of such constraints. The method scales linearly with thenumber of atoms, and produces many more unique conformations at a fraction of the time required by conventional distance geometry algorithms.
(FR)L'invention concerne un procédé, un système et un programme d'ordinateur d'auto-organisation permettant de générer des conformations moléculaires qui correspondent à un ensemble de contraintes de distance et/ou de volume. Un algorithme d'incorporation de proximité stochastique (SPE) évalue les contraintes de distance et/ou de volume individuelles et règle les coordonnées atomiques de façon à minimiser les violations de ces contraintes. Ledit procédé réduit linéairement le nombre d'atomes et produit beaucoup plus de conformations uniques au niveau d'une fraction du temps requis par les algorithmes géométriques de distance classiques.
Designated States: AE, AG, AL, AM, AT, AU, AZ, BA, BB, BG, BR, BY, BZ, CA, CH, CN, CO, CR, CU, CZ, DE, DK, DM, DZ, EC, EE, ES, FI, GB, GD, GE, GH, GM, HR, HU, ID, IL, IN, IS, JP, KE, KG, KP, KR, KZ, LC, LK, LR, LS, LT, LU, LV, MA, MD, MG, MK, MN, MW, MX, MZ, NI, NO, NZ, OM, PG, PH, PL, PT, RO, RU, SC, SD, SE, SG, SK, SL, SY, TJ, TM, TN, TR, TT, TZ, UA, UG, US, UZ, VC, VN, YU, ZA, ZM, ZW.
African Regional Intellectual Property Organization (GH, GM, KE, LS, MW, MZ, SD, SL, SZ, TZ, UG, ZM, ZW)
Eurasian Patent Organization (AM, AZ, BY, KG, KZ, MD, RU, TJ, TM)
European Patent Office (AT, BE, BG, CH, CY, CZ, DE, DK, EE, ES, FI, FR, GB, GR, HU, IE, IT, LU, MC, NL, PT, RO, SE, SI, SK, TR)
African Intellectual Property Organization (BF, BJ, CF, CG, CI, CM, GA, GN, GQ, GW, ML, MR, NE, SN, TD, TG).
Publication Language: English (EN)
Filing Language: English (EN)