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DEVICE AND METHOD FOR HIGH SPEED GRAPH MATCHING SEARCH TO DETERMINE SIMILARITY BETWEEN MOLECULES コモンズ

外国特許コード F120006552
整理番号 24
掲載日 2012年5月10日
出願国 世界知的所有権機関(WIPO)
国際出願番号 2011JP053280
国際公開番号 WO 2011/102384
国際出願日 平成23年2月16日(2011.2.16)
国際公開日 平成23年8月25日(2011.8.25)
優先権データ
  • 特願2010-031526 (2010.2.16) JP
発明の名称 (英語) DEVICE AND METHOD FOR HIGH SPEED GRAPH MATCHING SEARCH TO DETERMINE SIMILARITY BETWEEN MOLECULES コモンズ
発明の概要(英語) Disclosed is a high speed molecular graph matching algorithm for use with a method for determining the matching between atoms of two molecules and superimposing the molecules accordingly. Specifically disclosed is a method for determining the optimum atomic matching between a first molecule A and a second molecule B by determining the degree of matching between each atom of the first molecule A and each atom of the second molecule B (represented by the expression m(Ai) = Bk) and superimposing the molecules, said method comprising: a step of calculating S1(Ai, Bk), S2(Ai, Bk), and S3(Ai, Bk) for all sets {i, k}; a step of determining the overall graph matching score M(A, B) by first associating the pair of atoms (Ai, Bk) having the largest calculated value for S3(Ai, Bk) with that having the second largest value for S3(Aj, Bl), then associating the pair of atoms having the second largest value for S3(Aj, Bl) with that having the third largest value, and repeating this procedure until all pairs of atoms have been associated with one another; and a step of, if the determined M(A, B) exceeds a threshold value, outputting superimposition of the molecules A and B.
  • 出願人(英語)
  • ※2012年7月以前掲載分については米国以外のすべての指定国
  • EDUCATIONAL CORPORATION KANSAI BUNRI SOUGOUGAKUEN
  • 発明者(英語)
  • SHIRAI, Tsuyoshi
国際特許分類(IPC)
指定国 AE(UTILITY MODEL),AG,AL(UTILITY MODEL),AM(PROVISIONAL PATENT)(UTILITY MODEL),AO(UTILITY MODEL),AT(UTILITY MODEL),AU,AZ(UTILITY MODEL),BA,BB,BG(UTILITY MODEL),BH(UTILITY MODEL),BR(UTILITY MODEL),BW,BY(UTILITY MODEL),BZ(UTILITY MODEL),CA,CH,CL(UTILITY MODEL),CN(UTILITY MODEL),CO(UTILITY MODEL),CR(UTILITY MODEL),CU(INVENTOR'S CERTIFICATE),CZ(UTILITY MODEL),DE(UTILITY MODEL),DK(UTILITY MODEL),DM,DO(UTILITY MODEL),DZ,EC(UTILITY MODEL),EE(UTILITY MODEL),EG(UTILITY MODEL),ES(UTILITY MODEL),FI(UTILITY MODEL),GB,GD,GE(UTILITY MODEL),GH(UTILITY CERTIFICATE),GM,GT(UTILITY MODEL),HN(UTILITY MODEL),HR(CONSENSUAL PATENT),HU(UTILITY MODEL),ID,IL,IN,IS,KE(UTILITY MODEL),KG(UTILITY MODEL),KM,KN,KP(INVENTOR'S CERTIFICATE)(UTILITY MODEL),KR(UTILITY MODEL),KZ(PROVISIONAL PATENT)(UTILITY MODEL),LA,LC,LK,LR,LS(UTILITY MODEL),LT,LU,LY,MA,MD(UTILITY MODEL),ME,MG,MK,MN,MW,MX(UTILITY MODEL),MY(UTILITY-INNOVATION),MZ(UTILITY MODEL),NA,NG,NI(UTILITY MODEL),NO,NZ,OM(UTILITY MODEL),PE(UTILITY MODEL),PG,PH(UTILITY MODEL),PL(UTILITY MODEL),PT(UTILITY MODEL),RO,RS(PETTY PATENT),RU(UTILITY MODEL),SC,SD,SE,SG,SK(UTILITY MODEL),SL(UTILITY MODEL),SM,ST,SV(UTILITY MODEL),SY,TH(PETTY PATENT),TJ(UTILITY MODEL),TM(PROVISIONAL PATENT),TN,TR(UTILITY MODEL),TT(UTILITY CERTIFICATE),TZ,UA(UTILITY MODEL),UG(UTILITY CERTIFICATE),US,UZ(UTILITY MODEL),VC(UTILITY CERTIFICATE),VN(PATENT FOR UTILITY SOLUTION),ZA,ZM,ZW,EP(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),OA(BF(UTILITY MODEL),BJ(UTILITY MODEL),CF(UTILITY MODEL),CG(UTILITY MODEL),CI(UTILITY MODEL),CM(UTILITY MODEL),GA(UTILITY MODEL),GN(UTILITY MODEL),GQ(UTILITY MODEL),GW(UTILITY MODEL),ML(UTILITY MODEL),MR(UTILITY MODEL),NE(UTILITY MODEL),SN(UTILITY MODEL),TD(UTILITY MODEL),TG(UTILITY MODEL)),AP(BW(UTILITY MODEL),GH(UTILITY MODEL),GM(UTILITY MODEL),KE(UTILITY MODEL),LR(UTILITY MODEL),LS(UTILITY MODEL),MW(UTILITY MODEL),MZ(UTILITY MODEL),NA(UTILITY MODEL),SD(UTILITY MODEL),SL(UTILITY MODEL),SZ(UTILITY MODEL),TZ(UTILITY MODEL),UG(UTILITY MODEL),ZM(UTILITY MODEL),ZW(UTILITY MODEL)),EA(AM,AZ,BY,KG,KZ,MD,RU,TJ,TM)

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