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公开(公告)号：US20250054572A1
公开(公告)日：2025-02-13
申请号：US18930048
申请日：2024-10-29
Inventor： Jie Gao , Jing Hu , Xiaomin Fang , Xiaonan Zhang
IPC: G16B15/30
Abstract: A method for protein docking includes docking a first protein and a second protein according to at least two molecular docking methods to generate a complex conformation in each round of iteration; recognizing that an iteration end condition is not satisfied, continuing a next round of iteration until the iteration end condition is satisfied, and obtaining a final complex conformation.
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公开(公告)号：US20230019202A1
公开(公告)日：2023-01-19
申请号：US17936422
申请日：2022-09-29
Inventor： Zhiyuan Chen , Xiaomin Fang , Fan Wang , Jingzhou He
Abstract: Embodiments of the present disclosure provide a method and electronic device for generating a molecule set and a storage medium thereof. The method obtains the first initialization molecule subset from the initialization molecule set with the pre-screening model; acquires the physical information of at least one initialization molecule in the first initialization molecule subset, and screens at least one initialization molecule based on the physical information to obtain the screened molecule set; acquires the biochemical experimental evaluation value of at least one molecule in the screened molecule set; and obtains the target molecule set based on the biochemical experimental evaluation value of at least one molecule.
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Patent Agency Ranking
公开(公告)号：US20250104803A1
公开(公告)日：2025-03-27
申请号：US18972078
申请日：2024-12-06
Inventor： Kunrui Zhu , Lihang Liu , Xiaomin Fang , Xiaonan Zhang , Jingzhou He
Abstract: A method for information processing, is performed by an electronic device, and the method includes: obtaining a residue sequence AT that does not carry amino acid information and a first protein backbone structure BT generated by pure noise; and performing iterative denoising on the residue sequence AT and the first protein backbone structure BT; for a tth denoising, obtaining coevolution information of a residue sequence AT+1−t, and obtaining, based on the coevolution information and a first protein backbone structure BT+1−t, a residue sequence AT−t and a first protein backbone structure BT−t after the tth denoising, until the denoising is completed and a target amino acid sequence and a second protein backbone structure are obtained, where t is a positive integer, and 1≤t≤T, and T is a number of denoising times.
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公开(公告)号：US20230245727A1
公开(公告)日：2023-08-03
申请号：US18126887
申请日：2023-03-27
Inventor： Donglong HE , Lihang Liu , Dayong Lin , Xiaomin Fang , Fan Wang , Jingzhou He
Abstract: A computer-implemented method is provided. The method includes: obtaining feature information of a molecule to be represented, wherein the molecule includes a plurality of atoms; generating a fully connected graph of the plurality of atoms, wherein the fully connected graph includes a plurality of edges; generating, based on the feature information, a plurality of atom vector representations and a plurality of edge vector representations, wherein the plurality of atom vector representations correspond to the plurality of atoms, respectively, and the plurality of edge vector representations correspond to the plurality of edges, respectively; performing, based on the fully connected graph, at least one aggregation on the plurality of atom vector representations and the plurality of edge vector representations to obtain a plurality of updated atom vector representations; and generating, based on the plurality of updated atom vector representations, a molecular vector representation of the molecule.
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5.发明申请公开(公告)号：US20220122697A1
公开(公告)日：2022-04-21
申请号：US17565282
申请日：2021-12-29
Inventor： Lihang LIU , Jieqiong Lei , Xiaomin Fang , Donglong He , Fan Wang
Abstract: A method for predicting a compound property, apparatuses, an electronic device, a computer readable storage medium, and a computer program product are provided. The method includes: for each first sample compound of first sample compounds, acquiring spatial structure information of a spatial structure formed by atoms and chemical bonds that constitute the first sample compound; training, using the first sample compounds as input samples and pieces of corresponding spatial structure information as output samples, to obtain a spatial structure prediction model; and continuing training, using second sample compounds as input samples and pieces of corresponding property information as output samples, to obtain the compound property prediction model on the basis of the spatial structure prediction model.
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6.发明申请公开(公告)号：US20250104817A1
公开(公告)日：2025-03-27
申请号：US18974497
申请日：2024-12-09
Inventor： Lihang Liu , Xiaomin Fang , Xiaonan Zhang , Jingzhou He
Abstract: A training method and apparatus for a full atomic structure prediction model. The method includes: obtaining structural information of a biomolecule and a first dynamic trajectory of the biomolecules; in which, the first dynamic trajectory includes position information of atoms in the biomolecule at different time points; adding noise to the first dynamic trajectory to obtain a second dynamic trajectory; encoding the structural information to obtain encoded features; decoding the encoded features and the second dynamic trajectory to obtain a target dynamic trajectory; and training an initial full atomic structure prediction model based on a difference between the target dynamic trajectory and the first dynamic trajectory, to obtain the full atomic structure prediction model.
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公开(公告)号：US20230011678A1
公开(公告)日：2023-01-12
申请号：US17935233
申请日：2022-09-26
Inventor： Yang Xue , Zijing Liu , Xiaomin Fang , Fan Wang , Jingzhou He
Abstract: Provided is a method for predicting protein-protein interaction. Also provided are an electronic device and a non-transitory computer readable storage medium.
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