Title:
METHOD AND APPARATUS FOR DERIVING NEW DRUG CANDIDATE SUBSTANCE
Document Type and Number:
WIPO Patent Application WO/2021/071000
Kind Code:
A1
Abstract:
A method for deriving a new drug candidate substance by means of a computing device may be disclosed. The method for deriving a new drug candidate substance comprises the steps of: creating a refined knowledge network in which nodes representing respective biological entities are connected using connection lines representing correlations between the nodes; analyzing drug-disease node pairs present in the refined knowledge network to determine a basic drug for deriving a new drug candidate substance; and using an artificial neural network-based structure prediction model to acquire an analogous substance having a chemical structure similar to that of the basic drug, wherein the biological entities include at least one among genes, proteins, metabolites, symptoms, diseases, compounds, and drugs, and a simplified molecular-input line-entry system (SMILES)-based character string of the basic drug may be input to the structure prediction model.
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Inventors:
PAE YOUNG WOO (KR)
JIN SEUNG-HYUN (KR)
JIN SEUNG-HYUN (KR)
Application Number:
PCT/KR2019/013842
Publication Date:
April 15, 2021
Filing Date:
October 21, 2019
Export Citation:
Assignee:
MEDIRITA (KR)
International Classes:
G16C20/30; G06N3/02; G16C20/70
Foreign References:
| KR101450784B1 | 2014-10-23 |
Other References:
SANG, SHENGTIAN ET AL.: "GrEDeL: A Knowledge Graph Embedding Based Method for Drug Discovery From Biomedical Literatures", vol. 7, 12 December 2018 (2018-12-12), pages 8404 - 8415, XP011706307
OLIVECRONA, MARCUS ET AL.: "Molecular de-novo design through deep reinforcement learning", JOURNAL OF CHEMINFORMATICS, vol. 9, no. 48, 2017, XP055637190, DOI: 10.1186/s13321-017-0235-x
YU . YING ET AL.: "PreMedKB: an integrated precision medicine knowledgebase for interpreting relationships between diseases, genes, variants and drugs", NUCLEIC ACIDS RESEARCH, vol. 47, 8 November 2018 (2018-11-08), pages D1090 - D1101, XP055723297, DOI: 10.1093/nar/gky1042
CHEN, HONGMING ET AL.: "The rise of deep learning in drug discovery", DRUG DISCOVERY TODAY, vol. 23, 2018, pages 1241 - 1250, XP055664738, DOI: 10.1016/j.drudis.2018.01.039
OLIVECRONA, MARCUS ET AL.: "Molecular de-novo design through deep reinforcement learning", JOURNAL OF CHEMINFORMATICS, vol. 9, no. 48, 2017, XP055637190, DOI: 10.1186/s13321-017-0235-x
YU . YING ET AL.: "PreMedKB: an integrated precision medicine knowledgebase for interpreting relationships between diseases, genes, variants and drugs", NUCLEIC ACIDS RESEARCH, vol. 47, 8 November 2018 (2018-11-08), pages D1090 - D1101, XP055723297, DOI: 10.1093/nar/gky1042
CHEN, HONGMING ET AL.: "The rise of deep learning in drug discovery", DRUG DISCOVERY TODAY, vol. 23, 2018, pages 1241 - 1250, XP055664738, DOI: 10.1016/j.drudis.2018.01.039
Attorney, Agent or Firm:
KANG, Beom Ju (KR)
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