Top > Search of International Patents > DEVICE AND METHOD FOR HIGH SPEED GRAPH MATCHING SEARCH TO DETERMINE SIMILARITY BETWEEN MOLECULES

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

Foreign code F120006552
File No. 24
Posted date May 10, 2012
Country WIPO
International application number 2011JP053280
International publication number WO 2011/102384
Date of international filing Feb 16, 2011
Date of international publication Aug 25, 2011
Priority data
  • P2010-031526 (Feb 16, 2010) JP
Title DEVICE AND METHOD FOR HIGH SPEED GRAPH MATCHING SEARCH TO DETERMINE SIMILARITY BETWEEN MOLECULES
Abstract 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.
  • Applicant
  • ※All designated countries except for US in the data before July 2012
  • EDUCATIONAL CORPORATION KANSAI BUNRI SOUGOUGAKUEN
  • Inventor
  • SHIRAI, Tsuyoshi
IPC(International Patent Classification)
Specified countries 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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