SG11201408017VA - Interaction prediction device, interaction prediction method, and computer program product - Google Patents

Interaction prediction device, interaction prediction method, and computer program product

Info

Publication number
SG11201408017VA
SG11201408017VA SG11201408017VA SG11201408017VA SG11201408017VA SG 11201408017V A SG11201408017V A SG 11201408017VA SG 11201408017V A SG11201408017V A SG 11201408017VA SG 11201408017V A SG11201408017V A SG 11201408017VA SG 11201408017V A SG11201408017V A SG 11201408017VA
Authority
SG
Singapore
Prior art keywords
predicted
lllll
interaction
strength
bonding strength
Prior art date
Application number
SG11201408017VA
Inventor
Hiroaki Kitano
Kun-Yi Hsin
Samik Ghosh
Original Assignee
Okinawa Inst Of Science And Technology Graduate University
Systems Biology Inst
Priority date (The priority date is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the date listed.)
Filing date
Publication date
Application filed by Okinawa Inst Of Science And Technology Graduate University, Systems Biology Inst filed Critical Okinawa Inst Of Science And Technology Graduate University
Publication of SG11201408017VA publication Critical patent/SG11201408017VA/en

Links

Classifications

    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B15/00—ICT specially adapted for analysing two-dimensional or three-dimensional molecular structures, e.g. structural or functional relations or structure alignment
    • G16B15/30—Drug targeting using structural data; Docking or binding prediction
    • G—PHYSICS
    • G01—MEASURING; TESTING
    • G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
    • G01N33/00—Investigating or analysing materials by specific methods not covered by groups G01N1/00 - G01N31/00
    • G01N33/48—Biological material, e.g. blood, urine; Haemocytometers
    • G01N33/50—Chemical analysis of biological material, e.g. blood, urine; Testing involving biospecific ligand binding methods; Immunological testing
    • G01N33/68—Chemical analysis of biological material, e.g. blood, urine; Testing involving biospecific ligand binding methods; Immunological testing involving proteins, peptides or amino acids
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B15/00—ICT specially adapted for analysing two-dimensional or three-dimensional molecular structures, e.g. structural or functional relations or structure alignment
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B35/00—ICT specially adapted for in silico combinatorial libraries of nucleic acids, proteins or peptides
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
    • G16C20/60—In silico combinatorial chemistry

Abstract

(i2) mwu ft iz s-5 iv x m £ titz s issaj n d9) mm IHMMi _ (4T» HIB^gfl El 2013# 12 fll9 0(19.12.2013) w , PO tpCT (10) WO 2013/187468 A1 (51) C12M1/34 (2006.01) (21) (22) g&ttHQ: (25) (26) 4>§fl(£> s In: CI2Q 1/00 (2006.01) PCT/JP2013/066323 2013^6^ 13 0(13.06.2013) (30) fiBfefix — $: 2012-134261 2012 ^6^ 13 0(13.06.2012) (71) JP tiiSA: ¥&£ (Okinawa Institute of Science and Technology Graduate University) [JP/JP]; T 9040412 glU,§. ft 1 9 1 9—1 Okinawa (JP). ISAvXfA • / W t • V^EJf5bll*fcrhe Systems Biology Institute) [JP/JP]; T 1080071 H 51^15 gget^5-6-9 77;i/3>t>5F Tokyo (JP). (72) itff £BJ(KITANO, Hiroaki); T 9040412 19 19-1 Okinawa (JP). V — > , <7 > -4 — (HSIN, Kun-yi); T 9040412 19 19- Okinawa _£JP). zf — VJL , +)\" 5 V <7 (GHOSH, Samik); T 1080071 &£\"• 5-6-9 ^£#g*iJ;§SJj)£A vXfA • /U* • v—ffl 3EttM#A Tokyo (JP). (74) ftHA: )S# £BJ(SAKAI, Hiroaki); T 1006020 K g 2 # 5 mtm a )\s~f<(Xf S#HI$S ft! l¥f£fiJT ! < : Tokyo (JP). (8i) Jt^ia (^ro&i^PBy, IS ^ nj f b): 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, IS, 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, 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. [mn%] (54) Title: INTERACTION PREDICTION DEVICE, INTERACTION PREDICTION METHOD, AND PROGRAM 3 (54)f§0J®£fa:*gSftffl^;I]gm, tS&V* AA — L |-SB-I 3 ^SB-2 e^tiMSroat* X ^ai^^strosfe® } } SB-3 SB-4 lHiWS5ftffl%]gg>%5g l-SB-5 } SB-6 BB 00 •t l> 00 i-H en i-H o CJ O & SB-1 SB-2 SB-3 SB-4 SB-S SB-6 AA BB Acquisition of information related to compound structure Acquisition of information related to structure of candidate protein Display of result information Determination of predicted protein Determination of predicted interaction strength Prediction of effect Start End (57) Abstract: Provided is an interaction prediction device that: acquires information related to the structure of a com­ pound; acquires candidate protein structure information for a candidate protein that interacts with the compound; calcu­ lates the bonding strength between the candidate protein and the compound using a docking simulation method; determ­ ines predicted bonding strength that a is the bonding strength predicted by carrying out an overall evaluation of bonding strength; determines a predicted protein that is a candidate protein predicted to interact with the compound; calculates the interaction strength using a bonding strength simulation method; and determines predicted interaction strength that a is the interaction strength predicted by carrying out an over­ all evaluation of interaction strength. (57) u ifo: n its m $ > / sett it mm £ mm L , ZL u-v 3 wt felt ©*£•&&£ £JUii U zt\z&ij £ - 1 jb< ^ I'J $ *i £ ^ ffi $ > / W St V fe £ ^ I'J o zt\z& y o WO 2013/187468 A11 lllll llllllll II llllll III lllll lllll III III III lllll lllll lllll llll llll lllll lllll lllllll llll llll (84) V&tf nlfb): ARIPO (BW, GH, GM, KE, LR, LS, MW, MZ, NA, RW, SD, SL, SZ, TZ, UG, ZM, ZW), ZL— =j V T (AM, AZ, BY, KG, KZ, RU, TJ, TM), 3 — • V / \ (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), OAPI (BF, BJ, CF, CG, CI, CM, GA, GN, GQ, GW, KM, ML, MR, NE, SN, TD, TG). - (&&£ 21 &(3))
SG11201408017VA 2012-06-13 2013-06-13 Interaction prediction device, interaction prediction method, and computer program product SG11201408017VA (en)

Applications Claiming Priority (2)

Application Number Priority Date Filing Date Title
JP2012134261A JP5905781B2 (en) 2012-06-13 2012-06-13 INTERACTION PREDICTION DEVICE, INTERACTION PREDICTION METHOD, AND PROGRAM
PCT/JP2013/066323 WO2013187468A1 (en) 2012-06-13 2013-06-13 Interaction prediction device, interaction prediction method, and program

Publications (1)

Publication Number Publication Date
SG11201408017VA true SG11201408017VA (en) 2015-01-29

Family

ID=49758286

Family Applications (1)

Application Number Title Priority Date Filing Date
SG11201408017VA SG11201408017VA (en) 2012-06-13 2013-06-13 Interaction prediction device, interaction prediction method, and computer program product

Country Status (10)

Country Link
US (1) US20150169822A1 (en)
EP (1) EP2862924A4 (en)
JP (1) JP5905781B2 (en)
KR (1) KR101606160B1 (en)
CN (1) CN104350141B (en)
AU (1) AU2013275211B2 (en)
CA (1) CA2876051A1 (en)
RU (1) RU2607039C2 (en)
SG (1) SG11201408017VA (en)
WO (1) WO2013187468A1 (en)

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HUE047807T2 (en) * 2015-10-04 2020-05-28 Atomwise Inc System for applying a convolutional network to spatial data
KR102457974B1 (en) 2015-11-04 2022-10-21 삼성전자주식회사 Method and apparatus for searching new material
JP2019508821A (en) * 2015-12-31 2019-03-28 サイクリカ インクＣｙｃｌｉｃａ Ｉｎｃ． Proteomics docking method for identifying protein-ligand interactions
KR101809599B1 (en) * 2016-02-04 2017-12-15 연세대학교 산학협력단 Method and Apparatus for Analyzing Relation between Drug and Protein
US20190279737A1 (en) * 2016-11-24 2019-09-12 Industry-University Cooperation Foundation Hanyang University Method of discovering new drug candidate targeting disorder-to-order transition region and apparatus for discovering new drug candidate
KR102220653B1 (en) * 2017-10-30 2021-03-02 서울대학교산학협력단 System and method for predicting compound-protein interaction based on deep learning
GB2573102A (en) * 2018-04-20 2019-10-30 Drugai Ltd Interaction property prediction system and method
US20210183475A1 (en) * 2019-12-16 2021-06-17 John McDevitt System and method for improved genetic modifications to support beneficial adaptation to unanticipated conditions and unintended consequences by utilizing randomization
CN111816252B (en) * 2020-07-21 2021-08-31 腾讯科技（深圳）有限公司 Drug screening method and device and electronic equipment
CN115862768B (en) * 2022-12-11 2023-09-01 南昌大学 Optimization method for large-scale drug virtual screening

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JP3443039B2 (en) * 1999-06-21 2003-09-02 科学技術振興事業団 Network estimation method and apparatus
JP2001188768A (en) * 1999-12-28 2001-07-10 Japan Science & Technology Corp Method for estimating network
FR2888850B1 (en) * 2005-07-22 2013-01-11 Pf Medicament NOVEL ANTI-IGF-IR ANTIBODIES AND THEIR APPLICATIONS
JP2007219760A (en) * 2006-02-15 2007-08-30 Fujitsu Ltd Docking simulation program, recording medium recording the program, docking simulation device and docking simulation method
US20100030530A1 (en) * 2006-09-21 2010-02-04 Astellas Pharma Inc. Method of searching for ligand
WO2010026738A2 (en) * 2008-09-05 2010-03-11 国立大学法人神戸大学 Method for predicting enzyme activity by computer simulation
JP5336453B2 (en) * 2010-10-01 2013-11-06 学校法人沖縄科学技術大学院大学学園 Network model integration apparatus, network model integration system, network model integration method, and program

Also Published As

Publication number Publication date
AU2013275211B2 (en) 2016-05-12
CN104350141A (en) 2015-02-11
JP5905781B2 (en) 2016-04-20
KR20150008179A (en) 2015-01-21
EP2862924A4 (en) 2015-12-23
AU2013275211A1 (en) 2015-01-15
RU2607039C2 (en) 2017-01-10
KR101606160B1 (en) 2016-03-24
CN104350141B (en) 2016-04-27
RU2014153560A (en) 2016-08-10
WO2013187468A1 (en) 2013-12-19
CA2876051A1 (en) 2013-12-19
EP2862924A1 (en) 2015-04-22
JP2013255467A (en) 2013-12-26
US20150169822A1 (en) 2015-06-18

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