-
1.发明公开
-
2.发明公开
公开(公告)号：EP4439570A1
公开(公告)日：2024-10-02
申请号：EP24153929.5
申请日：2024-01-25
发明人： BUNG, Navneet , SRINIVASAN, Rajgopal , VANGALA, Sarveswararao , KRISHNAN, Sowmya Ramaswamy , ROY, Arijit
摘要： The embodiments of present disclosure herein address the inability of existing techniques to fragment both small molecules and substituents of a core scaffold. And it addresses generation of lesser number of unique fragments which hinders application of graph propagation approaches to predict properties from molecular datasets. The method and system for extraction of small molecule fragments and their explanation for drug-like properties. A molecular graph representation is used to train graph convolution network (GCN) models for prediction of various absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties. The models developed are compared with an existing atom-level graph model trained using a similar architecture. Further, the explanations obtained from the predictive models are validated based on their relevance to the existing knowledgebase of substructure contributions using matched molecular pairs (MMP) analysis.
-
-
4.发明公开
公开(公告)号：EP4266317A1
公开(公告)日：2023-10-25
申请号：EP22766169.1
申请日：2022-02-28
发明人： XU, Tingyang , HUANG, Junhong , XU, Shaoyong , TIAN, Li , CHEN, Xinde , LIU, Wei , HUANG, Junzhou , XUE, Ding , YU, Yang
摘要： Provided are a molecular structure reconstruction method and apparatus, a device, and a readable storage medium, relating to the field of machine learning. The method includes: 101: obtaining a set of structural data of a reference molecule, the reference molecule being a molecule that is active against a pre-set target, 102: performing structural separation on the obtained set of structural data to obtain a plurality of subsets of group data each corresponding to one of a plurality of molecular segment groups of the reference molecule, 103: performing feature processing on the group data of the molecular segment group to obtain a candidate segment for replacing the fragment segment, and 104: generating structural data of a reconstructed molecule based on the candidate segment and the side chain segment.
-
公开(公告)号：EP4261831A1
公开(公告)日：2023-10-18
申请号：EP23166704.9
申请日：2023-04-05
申请人： Bayer AG
发明人： Abdallah, Fuad , Hatz, Kathrin , Görlitz, Linus , Weyßer, Fabian , O´Dowd, Bing Ashley Liang , Ernst, Matthias , Grimbs, Sergio , Grimbs, Anne
摘要： Systems, methods, and computer programs disclosed herein relate to identifying chemical compounds having a desired property profile using a machine learning model.
-
公开(公告)号：EP4261830A1
公开(公告)日：2023-10-18
申请号：EP21903440.2
申请日：2021-12-08
IPC分类号： G16C20/50 , C07D471/08 , C07K1/00
摘要： The present disclosure provides a design and synthesis of a useful carbon skeleton, a design and synthesis of a peptidomimetic molecule and applications and uses based thereon. More particularly, provided is a method for designing a compound skeleton with a desired structure, said method comprising, with the use of a computer: (1) a step for generating a molecular formula of a carbon-containing compound; (2) a step for randomly synthesizing molecules using the adjacency matrix and extracting compounds that correspond to the molecular formula among the randomly synthesized molecules; and (3) a step for selecting a compound that satisfies preset conditions.
-
7.发明公开
-
8.发明公开
公开(公告)号：EP4210063A1
公开(公告)日：2023-07-12
申请号：EP22206061.8
申请日：2008-08-01
摘要： Described is a method to exhaustively calculate the thermodynamic properties of the water molecules solvating the active site of a protein in its apostate and calculate the relative binding affinities of congeneric compounds that bind to this protein. The method includes sampling the configurations of the solvating water in the active site using a simulation; extracting the thermodynamic information about the solvating water from these configurations by clustering the observed water configurations into regions of high water occupancy, computing the average system interaction energies of water molecules occupying the various hydrations sites, computing excess entropies of water molecules occupying the hydration sites; constructing a 3 dimensional hydration thermodynamics map of the protein active site; and computing relative binding affinities of congeneric ligands.
-
公开(公告)号：EP4179541A1
公开(公告)日：2023-05-17
申请号：EP21746658.0
申请日：2021-07-06
申请人： Gtinvent Limited
发明人： MAZANETZ, Michael Philip , WISCHIK, Claude Michel , SERPELL, Louise Charlotte , STOREY, John Mervyn David
IPC分类号： G16C20/50
-
公开(公告)号：EP4128250A1
公开(公告)日：2023-02-08
申请号：EP20712816.6
申请日：2020-03-30
-
-
-
-
-
-
-
-
-
搜索结果
74 条记录 (耗时 0.02 秒)
