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WO2025049438A3 - Molecule screening system - Google Patents

Molecule screening system Download PDF

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Publication number
WO2025049438A3
WO2025049438A3 PCT/US2024/043980 US2024043980W WO2025049438A3 WO 2025049438 A3 WO2025049438 A3 WO 2025049438A3 US 2024043980 W US2024043980 W US 2024043980W WO 2025049438 A3 WO2025049438 A3 WO 2025049438A3
Authority
WO
WIPO (PCT)
Prior art keywords
screening system
fixed
molecule screening
length
representation
Prior art date
Legal status (The legal status 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 status listed.)
Pending
Application number
PCT/US2024/043980
Other languages
French (fr)
Other versions
WO2025049438A2 (en
Inventor
Edward Boyden
Chi Zhang
Tay SHIN
Current Assignee (The listed assignees may be inaccurate. Google has not performed a legal analysis and makes no representation or warranty as to the accuracy of the list.)
Massachusetts Institute of Technology
Original Assignee
Massachusetts Institute of Technology
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 Massachusetts Institute of Technology filed Critical Massachusetts Institute of Technology
Publication of WO2025049438A2 publication Critical patent/WO2025049438A2/en
Publication of WO2025049438A3 publication Critical patent/WO2025049438A3/en
Pending legal-status Critical Current
Anticipated expiration legal-status Critical

Links

Classifications

    • 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
    • G16C20/30—Prediction of properties of chemical compounds, compositions or mixtures
    • G—PHYSICS
    • G06—COMPUTING OR CALCULATING; COUNTING
    • G06N—COMPUTING ARRANGEMENTS BASED ON SPECIFIC COMPUTATIONAL MODELS
    • G06N3/00—Computing arrangements based on biological models
    • G06N3/02—Neural networks
    • G06N3/04—Architecture, e.g. interconnection topology
    • G06N3/044—Recurrent networks, e.g. Hopfield networks

Landscapes

  • Engineering & Computer Science (AREA)
  • Theoretical Computer Science (AREA)
  • Physics & Mathematics (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Computing Systems (AREA)
  • Biophysics (AREA)
  • General Physics & Mathematics (AREA)
  • Computational Linguistics (AREA)
  • Data Mining & Analysis (AREA)
  • Evolutionary Computation (AREA)
  • General Health & Medical Sciences (AREA)
  • Molecular Biology (AREA)
  • Artificial Intelligence (AREA)
  • General Engineering & Computer Science (AREA)
  • Biomedical Technology (AREA)
  • Mathematical Physics (AREA)
  • Software Systems (AREA)
  • Health & Medical Sciences (AREA)
  • Chemical & Material Sciences (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Management, Administration, Business Operations System, And Electronic Commerce (AREA)
  • Information Retrieval, Db Structures And Fs Structures Therefor (AREA)

Abstract

A sequence-to-fixed-length transformation is used to process a sequence representation of a molecule structure to yield a fixed-length representation. A transformation of the fixed-length representation yields a prediction of one or more properties of the molecular structure. For example, the molecular structure is a candidate drug and the process described above is part of a screening procedure.
PCT/US2024/043980 2023-08-30 2024-08-27 Molecule screening system Pending WO2025049438A2 (en)

Applications Claiming Priority (2)

Application Number Priority Date Filing Date Title
US202363535458P 2023-08-30 2023-08-30
US63/535,458 2023-08-30

Publications (2)

Publication Number Publication Date
WO2025049438A2 WO2025049438A2 (en) 2025-03-06
WO2025049438A3 true WO2025049438A3 (en) 2025-04-24

Family

ID=94820271

Family Applications (1)

Application Number Title Priority Date Filing Date
PCT/US2024/043980 Pending WO2025049438A2 (en) 2023-08-30 2024-08-27 Molecule screening system

Country Status (1)

Country Link
WO (1) WO2025049438A2 (en)

Citations (6)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US20100312538A1 (en) * 2007-11-12 2010-12-09 In-Silico Sciences, Inc. Apparatus for in silico screening, and method of in siloco screening
US20190304568A1 (en) * 2018-03-30 2019-10-03 Board Of Trustees Of Michigan State University System and methods for machine learning for drug design and discovery
US20210081804A1 (en) * 2017-05-30 2021-03-18 GTN Ltd. Tensor network machine learning system
US20220051759A1 (en) * 2018-09-13 2022-02-17 Cyclica Inc. Method and system for predicting properties of chemical structures
US20220415433A1 (en) * 2020-07-21 2022-12-29 Tencent Technology (Shenzhen) Company Limited Drug screening method and apparatus, and electronic device
US20230190736A1 (en) * 2020-04-10 2023-06-22 The Regents Of The University Of California Small molecule therapeutics for the treatment of viral infections

Patent Citations (6)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US20100312538A1 (en) * 2007-11-12 2010-12-09 In-Silico Sciences, Inc. Apparatus for in silico screening, and method of in siloco screening
US20210081804A1 (en) * 2017-05-30 2021-03-18 GTN Ltd. Tensor network machine learning system
US20190304568A1 (en) * 2018-03-30 2019-10-03 Board Of Trustees Of Michigan State University System and methods for machine learning for drug design and discovery
US20220051759A1 (en) * 2018-09-13 2022-02-17 Cyclica Inc. Method and system for predicting properties of chemical structures
US20230190736A1 (en) * 2020-04-10 2023-06-22 The Regents Of The University Of California Small molecule therapeutics for the treatment of viral infections
US20220415433A1 (en) * 2020-07-21 2022-12-29 Tencent Technology (Shenzhen) Company Limited Drug screening method and apparatus, and electronic device

Non-Patent Citations (1)

* Cited by examiner, † Cited by third party
Title
ZHENG SHUANGJIA, YAN XIN, YANG YUEDONG, XU JUN: "Identifying Structure–Property Relationships through SMILES Syntax Analysis with Self-Attention Mechanism", JOURNAL OF CHEMICAL INFORMATION AND MODELING, AMERICAN CHEMICAL SOCIETY , WASHINGTON DC, US, vol. 59, no. 2, 25 February 2019 (2019-02-25), US , pages 914 - 923, XP093307928, ISSN: 1549-9596, DOI: 10.1021/acs.jcim.8b00803 *

Also Published As

Publication number Publication date
WO2025049438A2 (en) 2025-03-06

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