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1. (WO2016051587) METHOD FOR CALCULATING INTERACTION ENERGY, CALCULATION DEVICE, PROGRAM, AND RECORDING MEDIUM
Latest bibliographic data on file with the International Bureau   

Pub. No.: WO/2016/051587 International Application No.: PCT/JP2014/076549
Publication Date: 07.04.2016 International Filing Date: 03.10.2014
IPC:
G06F 19/16 (2011.01)
G PHYSICS
06
COMPUTING; CALCULATING; COUNTING
F
ELECTRIC DIGITAL DATA PROCESSING
19
Digital computing or data processing equipment or methods, specially adapted for specific applications
10
Bioinformatics, i.e. methods or systems for genetic or protein-related data processing in computational molecular biology
16
for molecular structure, e.g. structure alignment, structural or functional relations, protein folding, domain topologies, drug targeting using structure data, involving two-dimensional or three-dimensional structures
Applicants: FUJITSU LIMITED[JP/JP]; 1-1, Kamikodanaka 4-chome, Nakahara-ku, Kawasaki-shi, Kanagawa 2118588, JP
Inventors: SATO, Hiroyuki; JP
Agent: HIROTA, Koichi; JP
Priority Data:
Title (EN) METHOD FOR CALCULATING INTERACTION ENERGY, CALCULATION DEVICE, PROGRAM, AND RECORDING MEDIUM
(FR) PROCÉDÉ POUR CALCULER UNE ÉNERGIE D'INTERACTION, DISPOSITIF DE CALCUL, PROGRAMME, ET SUPPORT D'ENREGISTREMENT
(JA) 相互作用エネルギーの算出方法、及び算出装置、プログラム、並びに記録媒体
Abstract:
(EN)  A method for calculating the interaction energy between a target molecule and a drug candidate molecule by using a computer, wherein the method includes a step for dividing a locus that extends over the entire time of the molecular dynamic simulation of the target molecule and drug candidate molecule into groups on the basis of the molecular dynamic interaction energy between the target molecule and drug candidate molecule as calculated by a molecular dynamic method.
(FR)  L'invention concerne un procédé pour calculer l'énergie d'interaction entre une molécule cible et une molécule candidate d'un médicament au moyen d'un ordinateur, le procédé comprenant une étape destinée à diviser en des groupes un lieu qui couvre toute la durée d'une simulation dynamique moléculaire de la molécule cible et d'une molécule candidate de médicament sur la base de l'énergie d'interaction moléculaire dynamique entre la molécule cible et une molécule candidate d'un médicament, telle qu'elle est calculée par un procédé moléculaire dynamique.
(JA)  計算機を用いた、標的分子及び薬候補分子の相互作用エネルギーの算出方法であって、分子力学法により計算される前記標的分子及び前記薬候補分子の分子力学的相互作用エネルギーに基づいて、前記標的分子及び前記薬候補分子の分子動力学シミュレーションの全時間に渡る軌跡をグループに分ける工程を含む相互作用エネルギーの算出方法である。
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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, 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 (ARIPO) (BW, GH, GM, KE, LR, LS, MW, MZ, NA, RW, SD, SL, ST, SZ, TZ, UG, ZM, ZW)
Eurasian Patent Office (AM, AZ, BY, KG, KZ, RU, TJ, TM)
European Patent Office (EPO) (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: Japanese (JA)
Filing Language: Japanese (JA)