Title:
METHOD FOR PREDICTING WHETHER OR NOT ATOM INSIDE CHEMICAL STRUCTURE BINDS TO KINASE
Document Type and Number:
WIPO Patent Application WO/2023/027279
Kind Code:
A1
Abstract:
The present disclosure relates to a method for predicting whether or not a compound binds to a hinge of the active site of a kinase, the method comprising the steps of: generating a feature vector representing information about the surrounding environment of each of the atoms of the compound on the basis of the chemical structure of the compound; and classifying, on the basis of the feature vector, whether or not each atom of the compound binds to a hinge region of the kinase.
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Inventors:
JOUNG JONG YOUNG (KR)
Application Number:
PCT/KR2022/003743
Publication Date:
March 02, 2023
Filing Date:
March 17, 2022
Export Citation:
Assignee:
DEARGEN INC (KR)
International Classes:
G16B35/10; G16B5/00; G16B15/30; G16B20/30; G16C20/30; G16C20/70
Foreign References:
| US20060134768A1 | 2006-06-22 | |||
| KR20110084169A | 2011-07-21 |
Other References:
MELI ROCCO, ANIGHORO ANDREW, BODKIN MIKE J., MORRIS GARRETT M., BIGGIN PHILIP C.: "Learning protein-ligand binding affinity with atomic environment vectors", JOURNAL OF CHEMINFORMATICS, vol. 13, no. 1, 1 December 2021 (2021-12-01), XP093039888, DOI: 10.1186/s13321-021-00536-w
ARUP K GHOSE, THORSTEN HERBERTZ, DOUGLAS A PIPPIN, JOSEPH M SALVION AND JOHN P MALLAMO: "Knowledge based prediction of ligand binding modes and rational inhibitor design for kinase drug discovery", JOURNAL OF MEDICINAL CHEMISTRY, AMERICAN CHEMICAL SOCIETY, US, vol. 51, no. 17, 11 September 2008 (2008-09-11), US , pages 5149 - 5171, XP002638574, ISSN: 0022-2623, DOI: 10.1021/jm800475y
ZARKO GAGIC, DUSAN RUZIC, NEMANJA DJOKOVIC, TEODORA DJIKIC, KATARINA NIKOLIC: "In silico Methods for Design of Kinase Inhibitors as Anticancer Drugs", FRONTIERS IN CHEMISTRY, vol. 7, XP055688694, DOI: 10.3389/fchem.2019.00873
ARUP K GHOSE, THORSTEN HERBERTZ, DOUGLAS A PIPPIN, JOSEPH M SALVION AND JOHN P MALLAMO: "Knowledge based prediction of ligand binding modes and rational inhibitor design for kinase drug discovery", JOURNAL OF MEDICINAL CHEMISTRY, AMERICAN CHEMICAL SOCIETY, US, vol. 51, no. 17, 11 September 2008 (2008-09-11), US , pages 5149 - 5171, XP002638574, ISSN: 0022-2623, DOI: 10.1021/jm800475y
ZARKO GAGIC, DUSAN RUZIC, NEMANJA DJOKOVIC, TEODORA DJIKIC, KATARINA NIKOLIC: "In silico Methods for Design of Kinase Inhibitors as Anticancer Drugs", FRONTIERS IN CHEMISTRY, vol. 7, XP055688694, DOI: 10.3389/fchem.2019.00873
Attorney, Agent or Firm:
LEE, Dae Ho et al. (KR)
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