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1. 发明申请

WO2022165156A1 MOLECULAR MODELING WITH MACHINE-LEARNED UNIVERSAL POTENTIAL FUNCTIONS 审中-公开
公开(公告)号：WO2022165156A1
公开(公告)日：2022-08-04
申请号：PCT/US2022/014286
申请日：2022-01-28
申请人： ACCUTAR BIOTECHNOLOGY, INC. , SUN, Xiangyan
发明人： FAN, Jie , LIU, Ke
IPC分类号： G16B15/30
摘要： The present disclosure provides methods and apparatuses for molecular modeling with machine-learned universal potential functions. An exemplary method includes: determining a data structure representing chemical identities of atoms in a molecule; training an energy potential model using a training set comprising the data structure, true conformations of the molecule, and false conformations of the molecule; determining, using the trained energy potential model, a potential function associated with the molecule; or determining a conformation of the molecule based on potential function.

2. 发明申请

WO2021061204A1 NOVEL SUBSTITUTED QUINOLINE-8-CARBONITRILE DERIVATIVES HAVING ANDROGEN RECEPTOR DEGRADATION ACTIVITY AND USES THEREOF 审中-公开
公开(公告)号：WO2021061204A1
公开(公告)日：2021-04-01
申请号：PCT/US2020/035527
申请日：2020-06-01
申请人： ACCUTAR BIOTECHNOLOGY INC.
发明人： FAN, Jie , QIAN, Yimin , HE, Wei , LIU, Ke
IPC分类号： C07D215/48 , C07D401/10 , C07D401/14
摘要： The present disclosure relates to novel compounds, pharmaceutical compositions containing such compounds, and their use in prevention and treatment of cancer and related diseases and conditions. In some embodiments, the compounds disclosed herein exhibit androgen receptor degradation activity.

3. 发明申请

WO2021252339A1 SUBSTITUTED PURINE-2,6-DIONE COMPOUNDS AS KRAS INHIBITORS 审中-公开
公开(公告)号：WO2021252339A1
公开(公告)日：2021-12-16
申请号：PCT/US2021/036135
申请日：2021-06-07
申请人： ACCUTAR BIOTECHNOLOGY, INC.
发明人： FAN, Jie , QIAN, Yimin , HE, Wei , LIU, Ke , HUANG, Pin
IPC分类号： C07D487/14 , A61K31/519 , A61P35/00
摘要： The present disclosure relates to novel compounds that inhibits KRAS G12C, pharmaceutical compositions containing such compounds, and their use in prevention and treatment of cancer and related diseases and conditions.

4. 发明申请

WO2021118629A1 NOVEL CHROMAN DERIVATIVES HAVING ESTROGEN RECEPTOR DEGRADATION ACTIVITY AND USES THEREOF 审中-公开
公开(公告)号：WO2021118629A1
公开(公告)日：2021-06-17
申请号：PCT/US2020/027895
申请日：2020-04-13
申请人： ACCUTAR BIOTECHNOLOGY INC.
发明人： FAN, Jie , QIAN, Yimin , HE, Wei , LIU, Ke
IPC分类号： A61K31/352 , A61K31/353 , A61K31/4035 , C07D209/46 , C07D311/00 , C07D311/20
摘要： The present disclosure relates to novel compounds, pharmaceutical compositions containing such compounds, and their use in prevention and treatment of cancer and related diseases and conditions.

5. 发明申请

WO2021061642A1 NOVEL UREAS HAVING ANDROGEN RECEPTOR DEGRADATION ACTIVITY AND USES THEREOF 审中-公开
公开(公告)号：WO2021061642A1
公开(公告)日：2021-04-01
申请号：PCT/US2020/051997
申请日：2020-09-22
申请人： ACCUTAR BIOTECHNOLOGY INC.
发明人： FAN, Jie , QIAN, Yimin , HE, Wei , LIU, Ke
IPC分类号： A61K31/445 , A61K31/454 , C07D401/04
摘要： The present disclosure relates to novel compounds, pharmaceutical compositions containing such compounds, and their use in prevention and treatment of cancer and related diseases and conditions. In some embodiments, the compounds disclosed herein exhibit androgen receptor degradation activity.

6. 发明申请

WO2020106933A1 NOVEL COMPOUNDS HAVING ESTROGEN RECEPTOR ALPHA DEGRADATION ACTIVITY AND USES THEREOF 审中-公开
公开(公告)号：WO2020106933A1
公开(公告)日：2020-05-28
申请号：PCT/US2019/062564
申请日：2019-11-21
申请人： ACCUTAR BIOTECHNOLOGY INC.
发明人： FAN, Jie , LIU, Ke , ZHANG, Hui , HE, Wei
IPC分类号： A61K31/015 , C07C217/64
摘要： The present disclosure relates to novel compounds having estrogen receptor alpha degradation activity, pharmaceutical compositions containing such compounds, and their use in prevention and treatment of cancer and related diseases and conditions.

7. 发明申请

WO2017196963A1 COMPUTATIONAL METHOD FOR CLASSIFYING AND PREDICTING PROTEIN SIDE CHAIN CONFORMATIONS 审中-公开
标题翻译：蛋白质侧链结构分类与预测的计算方法
公开(公告)号：WO2017196963A1
公开(公告)日：2017-11-16
申请号：PCT/US2017/031934
申请日：2017-05-10
申请人： ACCUTAR BIOTECHNOLOGY INC.
发明人： FAN, Jie , LIU, Ke
IPC分类号： C07K1/00 , G06F17/50 , G06F19/10 , G06F19/16 , G06F19/22
摘要： Computational methods for classifying and predicting protein side chain conformations utilizing a data driven scoring function are disclosed. According to some embodiments, the methods may include obtaining structure data representing a plurality of conformations of a compound. The methods may also include determining structural differences among the conformations. The methods may also include classifying, based on the structural differences, the conformations into one or more clusters. The methods may also include determining representative conformations of the clusters, wherein an average structural difference between a representative conformation of a cluster and conformations in the cluster is below a predetermined threshold. The method may further include determining the representative conformations as poses of the compound.
摘要翻译：公开了利用数据驱动评分函数对蛋白质侧链构象进行分类和预测的计算方法。根据一些实施例，所述方法可以包括获得表示化合物的多个构象的结构数据。该方法还可以包括确定构象之间的结构差异。该方法还可以包括基于结构差异将构象分类为一个或多个聚类。该方法还可以包括确定簇的代表性构象，其中簇的代表性构象与簇中构象之间的平均结构差异低于预定阈值。该方法可以进一步包括将代表性构象确定为化合物的姿势。

8. 发明申请

WO2022169798A2 SUBSTITUTED PYRROLOPYRIMIDINE AND PYRAZOLOPYRIMIDINE AS BRUTON'S TYROSINE KINASE (BTK) DEGRADERS 审中-公开
公开(公告)号：WO2022169798A2
公开(公告)日：2022-08-11
申请号：PCT/US2022/014830
申请日：2022-02-02
申请人： ACCUTAR BIOTECHNOLOGY, INC.
发明人： QIAN, Yimin , HE, Wei , LUO, Robert , SU, Jie , ZHANG, Hui , LIU, Ke , FAN, Jie
IPC分类号： A61K31/395 , A61K31/505 , A61K31/519 , C07D487/00 , C07D487/02 , C07D487/04 , A61P35/02
摘要： The present disclosure relates to novel compounds that degrade Bruton's tyrosine kinase (BTK), pharmaceutical compositions containing such compounds, and their use in prevention and treatment of conditions modulated by BTK.

9. 发明申请

WO2018213767A1 COMPUTATIONAL METHOD FOR CLASSIFYING AND PREDICTING LIGAND DOCKING CONFORMATIONS 审中-公开
公开(公告)号：WO2018213767A1
公开(公告)日：2018-11-22
申请号：PCT/US2018/033491
申请日：2018-05-18
申请人： ACCUTAR BIOTECHNOLOGY INC. , FAN, Jie , LIU, Ke , XIANGYAN, Sun
发明人： FAN, Jie , LIU, Ke , XIANGYAN, Sun
IPC分类号： G06F19/00 , G06F19/16 , G06F19/18 , G06F19/24
摘要： A computer-implemented method for predicting a conformation of a ligand docked into a protein is disclosed. According to some embodiments, the method may include determining one or more poses of the ligand in the protein, the poses being representative conformations of the ligand. The method may also include determining, using a neural network, energy scores of the poses. The method may further include determining a proper conformation for the docked ligand based on the energy scores.

10. 发明申请

WO2018013559A1 NOVEL COMPOUNDS AND USES THEREOF 审中-公开
标题翻译：新化合物及其用途
公开(公告)号：WO2018013559A1
公开(公告)日：2018-01-18
申请号：PCT/US2017/041526
申请日：2017-07-11
申请人： ACCUTAR BIOTECHNOLOGY INC.
发明人： FAN, Jie , LIU, Ke
IPC分类号： A61K9/00 , A61K31/137 , A61K45/06
摘要： The present disclosure relates to novel compounds, pharmaceutical compositions containing such compounds, and their use in prevention and treatment of estrogen-related diseases and conditions.
摘要翻译：本公开涉及新化合物，含有这些化合物的药物组合物，以及它们在预防和治疗雌激素相关疾病和病症中的用途。

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