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Title:
DEVICE AND METHOD FOR DISCOVERING HIT MOLECULE FOR NEW DRUG DEVELOPMENT
Document Type and Number:
WIPO Patent Application WO/2022/270754
Kind Code:
A1
Abstract:
A device and a method for discovering a hit molecule for new drug development are disclosed. The device for discovering a hit molecule for new drug development comprises: a storage unit in which a program for generating molecules for new drug development and discovering a hit molecule is stored; and a control unit for generating the molecules and discovering a hit molecule for new drug development by executing the program, wherein the control unit generates a fragment-based molecule by attaching a fragment to any initial molecule by using a molecule generation algorithm, and discovers the hit molecule by applying an exploratory reinforcement learning algorithm on the basis of pieces of experience information generated in the process of generating the fragment-based molecule.

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Inventors:
HWANG DOYEONG (KR)
YANG SOOJUNG (KR)
Application Number:
PCT/KR2022/006591
Publication Date:
December 29, 2022
Filing Date:
May 09, 2022
Export Citation:
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Assignee:
AITRICS CO LTD (KR)
International Classes:
G16C20/50; G16C20/60; G16C20/70
Foreign References:
KR20200141290A2020-12-18
KR20020028925A2002-04-17
KR20170141317A2017-12-26
Other References:
KRZYSZTOF MAZIARZ; HENRY JACKSON-FLUX; PASHMINA CAMERON; FINTON SIROCKIN; NADINE SCHNEIDER; NIKOLAUS STIEFL; MARC BROCKSCHMIDT: "Learning to Extend Molecular Scaffolds with Structural Motifs", ARXIV.ORG, CORNELL UNIVERSITY LIBRARY, 201 OLIN LIBRARY CORNELL UNIVERSITY ITHACA, NY 14853, 5 March 2021 (2021-03-05), 201 Olin Library Cornell University Ithaca, NY 14853 , XP081906992
SOOJUNG YANG; DOYEONG HWANG; SEUL LEE; SEONGOK RYU; SUNG JU HWANG: "Hit and Lead Discovery with Explorative RL and Fragment-based Molecule Generation", ARXIV.ORG, CORNELL UNIVERSITY LIBRARY, 201 OLIN LIBRARY CORNELL UNIVERSITY ITHACA, NY 14853, 4 October 2021 (2021-10-04), 201 Olin Library Cornell University Ithaca, NY 14853, XP091069895
Attorney, Agent or Firm:
ISQUARE PATENT & LAW FIRM (KR)
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