JP2024537793A - 負のポーズデータ及びモデルコンディショニングを使用した化合物とポリマーとの間の相互作用の特徴付け - Google Patents
負のポーズデータ及びモデルコンディショニングを使用した化合物とポリマーとの間の相互作用の特徴付け Download PDFInfo
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- JP2024537793A JP2024537793A JP2024519522A JP2024519522A JP2024537793A JP 2024537793 A JP2024537793 A JP 2024537793A JP 2024519522 A JP2024519522 A JP 2024519522A JP 2024519522 A JP2024519522 A JP 2024519522A JP 2024537793 A JP2024537793 A JP 2024537793A
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- 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
- G16C20/50—Molecular design, e.g. of drugs
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- 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
- G16C20/10—Analysis or design of chemical reactions, syntheses or processes
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- G—PHYSICS
- G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
- G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
- G16B15/00—ICT specially adapted for analysing two-dimensional [2D] or three-dimensional [3D] molecular structures, e.g. structural or functional relations or structure alignment
- G16B15/30—Drug targeting using structural data; Docking or binding prediction
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- G—PHYSICS
- G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
- G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
- G16B40/00—ICT specially adapted for biostatistics; ICT specially adapted for bioinformatics-related machine learning or data mining, e.g. knowledge discovery or pattern finding
- G16B40/20—Supervised data analysis
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- 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
- G16C20/70—Machine learning, data mining or chemometrics
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- Engineering & Computer Science (AREA)
- Chemical & Material Sciences (AREA)
- Bioinformatics & Cheminformatics (AREA)
- Life Sciences & Earth Sciences (AREA)
- Health & Medical Sciences (AREA)
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- Bioinformatics & Computational Biology (AREA)
- Physics & Mathematics (AREA)
- Crystallography & Structural Chemistry (AREA)
- General Health & Medical Sciences (AREA)
- Medical Informatics (AREA)
- Spectroscopy & Molecular Physics (AREA)
- Computing Systems (AREA)
- Data Mining & Analysis (AREA)
- Evolutionary Computation (AREA)
- Databases & Information Systems (AREA)
- Computer Vision & Pattern Recognition (AREA)
- Artificial Intelligence (AREA)
- Software Systems (AREA)
- Medicinal Chemistry (AREA)
- Biotechnology (AREA)
- Evolutionary Biology (AREA)
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- Pharmacology & Pharmacy (AREA)
- Analytical Chemistry (AREA)
- Chemical Kinetics & Catalysis (AREA)
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- Management, Administration, Business Operations System, And Electronic Commerce (AREA)
Applications Claiming Priority (3)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| US202163251142P | 2021-10-01 | 2021-10-01 | |
| US63/251,142 | 2021-10-01 | ||
| PCT/US2022/045250 WO2023055949A1 (en) | 2021-10-01 | 2022-09-29 | Characterization of interactions between compounds and polymers using negative pose data and model conditioning |
Publications (2)
| Publication Number | Publication Date |
|---|---|
| JP2024537793A true JP2024537793A (ja) | 2024-10-16 |
| JP2024537793A5 JP2024537793A5 (https=) | 2025-10-03 |
Family
ID=83995694
Family Applications (1)
| Application Number | Title | Priority Date | Filing Date |
|---|---|---|---|
| JP2024519522A Pending JP2024537793A (ja) | 2021-10-01 | 2022-09-29 | 負のポーズデータ及びモデルコンディショニングを使用した化合物とポリマーとの間の相互作用の特徴付け |
Country Status (4)
| Country | Link |
|---|---|
| US (1) | US20240395364A1 (https=) |
| EP (1) | EP4409579A1 (https=) |
| JP (1) | JP2024537793A (https=) |
| WO (1) | WO2023055949A1 (https=) |
Families Citing this family (3)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN119343678A (zh) * | 2022-04-29 | 2025-01-21 | 艾腾怀斯股份有限公司 | 使用姿态系综的化合物与聚合物之间相互作用的表征 |
| CN119920302A (zh) * | 2024-12-17 | 2025-05-02 | 哈尔滨工业大学 | 一种利用邻域信息和加权融合网络的药物重定位方法 |
| CN120196962B (zh) * | 2025-05-22 | 2025-07-25 | 武汉理工大学三亚科教创新园 | 一种中草药-基因关联关系预测方法、系统及存储介质 |
Family Cites Families (3)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| US9373059B1 (en) | 2014-05-05 | 2016-06-21 | Atomwise Inc. | Systems and methods for applying a convolutional network to spatial data |
| EP3356999B1 (en) * | 2015-10-04 | 2019-11-27 | Atomwise Inc. | System for applying a convolutional network to spatial data |
| US10546237B2 (en) | 2017-03-30 | 2020-01-28 | Atomwise Inc. | Systems and methods for correcting error in a first classifier by evaluating classifier output in parallel |
-
2022
- 2022-09-29 US US18/697,356 patent/US20240395364A1/en active Pending
- 2022-09-29 EP EP22793980.8A patent/EP4409579A1/en active Pending
- 2022-09-29 JP JP2024519522A patent/JP2024537793A/ja active Pending
- 2022-09-29 WO PCT/US2022/045250 patent/WO2023055949A1/en not_active Ceased
Also Published As
| Publication number | Publication date |
|---|---|
| WO2023055949A1 (en) | 2023-04-06 |
| EP4409579A1 (en) | 2024-08-07 |
| US20240395364A1 (en) | 2024-11-28 |
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Legal Events
| Date | Code | Title | Description |
|---|---|---|---|
| A521 | Request for written amendment filed |
Free format text: JAPANESE INTERMEDIATE CODE: A523 Effective date: 20250925 |
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| A621 | Written request for application examination |
Free format text: JAPANESE INTERMEDIATE CODE: A621 Effective date: 20250925 |