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1. (WO2019009451) METHOD FOR SCREENING NEW TARGETED DRUGS THROUGH NUMERICAL INVERSION OF QUANTITATIVE STRUCTURE-PERFORMANCE RELATIONSHIP AND MOLECULAR DYNAMICS COMPUTER SIMULATION
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Pub. No.: WO/2019/009451 International Application No.: PCT/KR2017/007269
Publication Date: 10.01.2019 International Filing Date: 06.07.2017
IPC:
G06F 19/00 (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
Applicants:
부경대학교 산학협력단 PUKYONG NATIONAL UNIVERSITY INDUSTRY-UNIVERSITY COOPERATION FOUNDATION [KR/KR]; 부산시 남구 신선로 365(용당동, 부경대학교) (Yongdang-dong, Pukyong National University) 365, Sinseon-ro Nam-gu Busan 48547, KR
Inventors:
유준 LIU, June; KR
이명기 YI, Myung Gi; KR
주벨라페타 ZUVELA, Petar; SG
Agent:
김정수 KIM, Jung Su; KR
Priority Data:
10-2017-008598106.07.2017KR
Title (EN) METHOD FOR SCREENING NEW TARGETED DRUGS THROUGH NUMERICAL INVERSION OF QUANTITATIVE STRUCTURE-PERFORMANCE RELATIONSHIP AND MOLECULAR DYNAMICS COMPUTER SIMULATION
(FR) PROCÉDÉ DE CRIBLAGE DE NOUVEAUX MÉDICAMENTS CIBLÉS PAR INVERSION NUMÉRIQUE DE RELATION STRUCTURE-PERFORMANCE QUANTITATIVE ET SIMULATION INFORMATIQUE DE DYNAMIQUE MOLÉCULAIRE
(KO) 정량적 구조-성능 관계식의 수치적 반전과 분자동역학 전산모사를 통한 표적신약의 스크리닝 방법
Abstract:
(EN) A method for screening new targeted drugs through numerical inversion of a quantitative structure-performance relationship and molecular dynamics computational modeling is characterized by including: a molecular structure modeling step for modeling the molecular structure of a test compound group with respect to a target molecule; a quantitative structure-performance relationship establishing step for obtaining a quantitative structure-performance relationship between the molecular structure and performance of the test compound group; an optimal new drug molecular structure obtaining step for obtaining an optimal molecular structure for a new drug through numerical inversion of the relationship; and a new drug candidate group screening step for screening new drug candidate groups having molecular structures similar to the optimal molecular structure for a new drug.
(FR) Selon l'invention, un procédé de criblage de nouveaux médicaments ciblés par inversion numérique d'une relation structure-performance quantitative et modélisation informatique de dynamique moléculaire est caractérisé en ce qu'il comprend : une étape de modélisation de structure moléculaire destinée à modéliser la structure moléculaire d'un groupe de composés de test par rapport à une molécule cible ; une étape d'établissement de relation structure-performance quantitative destinée à obtenir une relation structure-performance quantitative entre la structure moléculaire et la performance du groupe de composés de test ; une étape d'obtention de nouvelle structure moléculaire de médicament optimale destinée à obtenir une structure moléculaire optimale pour un nouveau médicament par inversion numérique de la relation ; et une étape de criblage de nouveau groupe de médicaments candidats destinée à cribler de nouveaux groupes de médicaments candidats ayant des structures moléculaires similaires à la structure moléculaire optimale pour un nouveau médicament.
(KO) 본 발명에 따른 정량적 구조-성능 관계식의 수치적 반전과 분자동역학 전산모사를 통한 표적신약의 스크리닝 방법은 표적분자에 대한 시험 화합물 군의 분자 구조를 모델링하는 분자 구조 모델링 단계; 상기 시험 화합물 군의 분자 구조와 성능 사이의 정량적 구조-성능 관계식을 구하는 정량적 구조-성능 관계식 정립 단계; 상기 관계식의 수치적 반전을 통해 최적의 신약 분자 구조를 획득하는 최적 신약 분자 구조 획득 단계; 및 상기 최적의 신약 분자 구조와 유사한 신약 후보군을 스크리닝하는 신약 후보군 스크리닝 단계를 포함하는 것을 특징으로 한다.
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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, DJ, DK, DM, DO, DZ, EC, EE, EG, ES, FI, GB, GD, GE, GH, GM, GT, HN, HR, HU, ID, IL, IN, IR, IS, JO, JP, KE, KG, KH, KN, KP, KW, 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: Korean (KO)
Filing Language: Korean (KO)