Patents by Inventor Shuhao WEN

Shuhao WEN has filed for patents to protect the following inventions. This listing includes patent applications that are pending as well as patents that have already been granted by the United States Patent and Trademark Office (USPTO).

  • Publication number: 20210375402
    Abstract: The invention pertains to the field of organic molecular crystal structure prediction, and particularly related to a double-layer neural network algorithm for high-precision energy calculation of organic molecular crystal structure, including the first round of conventional crystal structure prediction; extract all molecular conformations from existing crystals and calculate their energies; extract all molecular dimers within the Van der Waals radius of the central unit cell and calculate the intermolecular interaction energies; perform molecular conformation analysis to build a convolutional neural network of single-molecule conformational energies; build a molecular dimer energy-corrected convolutional neural network; calculate the total crystal energies.
    Type: Application
    Filed: September 5, 2019
    Publication date: December 2, 2021
    Applicant: SHENZHEN JINGTAI TECHNOLOGY CO., LTD.
    Inventors: Yingdi JIN, Peiyu ZHANG, Qun ZENG, Guangxu SUN, Lipeng LAI, Jian MA, Shuhao WEN
  • Publication number: 20210365618
    Abstract: The disclosure provides an efficient Monte Carlo molecular simulation method for calculating the liquid phase interfacial tension between benzene and water by improving Ewald sum, including the following steps: Step A: Initialize the simulation: two simulation boxes were prepared, both with the size (30×30×45 ?)-(35×35×55 ?), and 1200-2000 water molecules and 230-380 benzene molecules were respectively put on the grid point of the two boxes; Step B: Select the force field used for simulation; Step C: Perform Monte Carlo simulations on the two boxes separately under the canonical ensemble; Step D: Join the water box and the benzene box along the z direction to form a large box of (30×30×90 ?)-(35×35×110 ?), and run 50000-80000 Monte Carlo cycles to make the system reach equilibrium; Step E: After the system reaches equilibrium, the data was collected during the production period.
    Type: Application
    Filed: October 17, 2019
    Publication date: November 25, 2021
    Applicant: SHENZHEN JINGTAI TECHNOLOGY CO., LTD.
    Inventors: Bai XUE, Jian MA, Lipeng LAI, Shuhao WEN, Peiyu ZHANG
  • Publication number: 20210265019
    Abstract: The invention relates to an automatic conformation analysis method for quasi-drug organic molecules. The method includes: extracting a group of fragments from an input molecule, wherein there are primarily three types of fragments: a flexible bond fragment, a ring isomerism fragment and a conformation isomerism fragment; carrying out knowledge-based conformation recommendation; carrying out conformation recommendation based on force field scanning; verifying, by QM, the generated conformations, wherein if the verification succeeds, it indicates that the recommended conformations are valid; or otherwise, the force field is corrected; collecting conformation lists of the fragments; and combining and optimizing conformation parameters of the fragments through a genetic algorithm, and finding out a set of optimal conformations. The invention integrates the advantages of a knowledge-based method and the advantages of a computation method, so that accurate conformation recommendations can be acquired.
    Type: Application
    Filed: May 9, 2018
    Publication date: August 26, 2021
    Applicant: SHENZHEN JINGTAI TECHNOLOGY CO., LTD.
    Inventors: Yang LIU, Peiyu ZHANG, Mingjun YANG, Guangxu SUN, Jian MA, Lipeng LAI, Shuhao WEN
  • Publication number: 20210265020
    Abstract: A high-precision energy ranking method used for the crystal structure prediction of organic molecules, including: determining a quantum mechanical radius of a center cell; carrying out an energy calculation in the center cell through a density fragment interaction algorithm; calculating an interaction energy of the molecules outside the center cell acting on the molecules in the center cell within the radius R under quantum mechanical precision; calculating an interaction energy of peripheral extension cells beyond the radius R acting on the molecules in the center cell under molecular mechanical precision; and calculating a total crystal energy.
    Type: Application
    Filed: May 4, 2018
    Publication date: August 26, 2021
    Applicant: SHENZHEN JINGTAI TECHNOLOGY CO., LTD.
    Inventors: Yingdi JIN, Qun ZENG, Peiyu ZHANG, Jian MA, Lipeng LAI, Shuhao WEN
  • Publication number: 20210265022
    Abstract: The invention belongs to the technical field of drug crystal analysis, and particularly relates to a drug crystal structure landscape analysis system and a landscape analysis method thereof. The drug crystal structure landscape analysis system calls a cloud computing interface to calculate the energy of input crystals through an algorithm deployed in the cloud in advance, and an energy-density space group landscape array diagram of the crystals is generated according to the computation results returned; and analysis is selectively carried out as needed, result reports arc analyzed and summarized as a final report, and the final report is converted into a text document. The drug crystal structure landscape analysis system and the landscape analysis method thereof satisfy the drug crystal structure analysis requirements in the new technology background, and can analyze a large quantity of crystals which are formed by a certain drug molecule and have different structures.
    Type: Application
    Filed: May 9, 2018
    Publication date: August 26, 2021
    Applicant: SHENZHEN JINGTAI TECHNOLOGY CO., LTD.
    Inventors: Xuekun SHI, Yongpan CHEN, Yang LIU, Peiyu ZHANG, Jian MA, Lipeng LAI, Shuhao WEN
  • Patent number: 11093685
    Abstract: The invention belongs to the technical field force fields and particularly provides an atom type definition system and an atom type matching method. The atom type definition system includes an atom type visual UI interface, an atom type matching module, an atom type data management module and an atom type format transformation module. The atom type data management module includes an atom type definition data package. The system and method can describe various complicated atomic chemical environments, the description capability is improved, and the computation of a force field can be more accurate. According to the invention, convenient operation on an atom type can be realized, and addition, deletion, modification, inquiry as well as statistics of multiple dimensions are very visual and convenient.
    Type: Grant
    Filed: May 4, 2018
    Date of Patent: August 17, 2021
    Assignee: SHENZHEN JINGTAI TECHNOLOGY CO., LTD.
    Inventors: Xuekun Shi, Fenglei Cao, Mingjun Yang, Guangxu Sun, Peiyu Zhang, Jian Ma, Lipeng Lai, Shuhao Wen
  • Publication number: 20210200536
    Abstract: A drug research and development software repository and a software package management system. The drug research and development software repository includes a user authentication module, a software package upload and index creation module, a baseline release management module, an authorization management module, a software package retrieval and download module, an adapter plug-in, and a storage layer. The software package management system includes an authentication module, a package management service module, a web front-end module, and a command line tool module.
    Type: Application
    Filed: December 31, 2019
    Publication date: July 1, 2021
    Applicant: SHENZHEN JINGTAI TECHNOLOGY CO., LTD.
    Inventors: Bingkun LI, Liang TAN, Chunan WU, Jian MA, Lipeng LAI, Shuhao WEN
  • Patent number: 11014890
    Abstract: Forms B and C of (R)—N-(4-chlorophenyl)-2-(cis-4-(6-fluoroquinolin-4-yl)cyclohexyl)propanamide are stable under the conditions of light, high temperature and high humidity.
    Type: Grant
    Filed: May 3, 2019
    Date of Patent: May 25, 2021
    Assignee: SHENZHEN RENTAI PHARMATECH LTD
    Inventors: Dongxu Yi, Guobin Ren, Jian Ma, Shuhao Wen, Peiyu Zhang, Yang Liu, Xuekun Shi, Jiajun Huang, Yanqi Zhang, Shigang Ruan, Mingjun Yang, Guangxu Sun
  • Patent number: 10978177
    Abstract: A method for automatically and efficiently fitting repulsive potentials through DFTB includes: optimizing a molecule containing an atomic pair, and performing spacing scan on the atomic pair according to an acting interval of repulsive potentials; performing high-accuracy energy calculation on a scanning result; performing difference calculation on obtained energy to obtain second-order derivatives of force and energy; saving a structure, the energy, the second-order derivatives of force and energy into a database; acquiring energy without a repulsive potential as well as the second-order derivatives of force and energy to obtain target values of the repulsive potentials; transforming the separated target values of the repulsive potentials into splines; splicing multiple splines on a mean position between equilibrium position points to obtain new train data; constructing a train set by means of necessary samples and choosable samples; and fitting the repulsive potentials through singular value decomposition.
    Type: Grant
    Filed: May 11, 2018
    Date of Patent: April 13, 2021
    Assignee: SHENZHEN JINGTAI TECHNOLOGY CO., LTD.
    Inventors: Qun Zeng, Peiyu Zhang, Yingdi Jin, Jian Ma, Lipeng Lai, Shuhao Wen
  • Publication number: 20210064427
    Abstract: The invention belongs to the technical field of the molecular force field and particularly relates to a computing task management and analysis system for molecular force field parameter building and an operation method thereof. The system comprises a computing result analysis module and a computing task management module, the computing result analysis module is connected with the computing task management module, and the computing task management module is connected with a force field building computing server through a cloud computing interface. The operation method comprises: (1) selecting a molecular force field building computing templates; (2) selecting a computing task submitting platform and submitting computing tasks; (3) retrieving computing results; and (4) analyzing the computing results.
    Type: Application
    Filed: December 21, 2018
    Publication date: March 4, 2021
    Applicant: SHENZHEN JINGTAI TECHNOLOGY CO., LTD.
    Inventors: Yongpan CHEN, Yang LIU, Wanchao ZHANG, Cuihua SONG, Fei HAN, Shuhao WEN, Jian MA, Lipeng LAI
  • Publication number: 20210065850
    Abstract: A method for automatically generating a universal set of stereoisomers of an organic molecule. The method includes: (1) segmenting an input molecule into a group of fragments; (2) matching the obtained isomer fragments with fragment templates in a fragment template library; (3) generating all isomers of the corresponding fragments according to fragment template information; and (4) traversing all the isomer fragments and sites thereof, and assembling the fragments at the two ends of a broken bond in the step (1) according to all possible sites of a broken-bond atom to obtain all stereoisomers; and if filtering is needed, performing filtering according to a specified filtering rule.
    Type: Application
    Filed: December 25, 2018
    Publication date: March 4, 2021
    Applicant: SHENZHEN JINGTAI TECHNOLOGY CO., LTD.
    Inventors: Huanhuai ZHANG, Guangxu SUN, Yang LIU, Shuhao WEN, Jian MA, Lipeng LAI
  • Patent number: 10922453
    Abstract: A GROMACS cloud computing process control method includes the following steps. Step (1): acquire crystal structures having energy ranked at the top by cluster ranking, and then obtain a GROMACS structural file. Step (2): acquire optimal force field parameters, and then automatically convert the optical force field parameters into a GROMACS force field parameter file. Step (3): import the yoda library function to automatically generate a corresponding GROMACS simulation parameter file according to simulation types in different stages. Step (4): import a mixc library function to submit GROMACS computation and analysis tasks to a task scheduling platform called Majorana. Step (5): add a corresponding monitor task for the same batch of tasks for each structure, and acquire the execution status of the tasks in real time. Step (6): acquire corresponding analysis results from ArangoDB after all the tasks are executed, and directly plot corresponding curves in Jupyter.
    Type: Grant
    Filed: May 10, 2018
    Date of Patent: February 16, 2021
    Assignee: SHENZHEN JINGTAI TECHNOLOGY CO., LTD.
    Inventors: Guangxu Sun, Chunwang Peng, Mingjun Yang, Hui Xiao, Yang Liu, Jian Ma, Lipeng Lai, Shuhao Wen
  • Publication number: 20200342159
    Abstract: The invention belongs to the technical field force fields and particularly provides an atom type definition system and an atom type matching method. The atom type definition system includes an atom type visual UI interface, an atom type matching module, an atom type data management module and an atom type format transformation module. The atom type data management module includes an atom type definition data package. The system and method can describe various complicated atomic chemical environments, the description capability is improved, and the computation of a force field can be more accurate. According to the invention, convenient operation on an atom type can be realized, and addition, deletion, modification, inquiry as well as statistics of multiple dimensions are very visual and convenient.
    Type: Application
    Filed: May 4, 2018
    Publication date: October 29, 2020
    Applicant: SHENZHEN JINGTAI TECHNOLOGY CO., LTD.
    Inventors: Xuekun SHI, Fenglei CAO, Mingjun YANG, Guangxu SUN, Peiyu ZHANG, Jian MA, Lipeng LAI, Shuhao WEN
  • Patent number: 10817532
    Abstract: The invention provides a scientific computing process management system. The system includes a basic data presentation layer for storing and presenting business models, a case service module for providing addition, deletion, checking, and changing as well as task submission and data analysis triggering of a case contained in an interface, computing service modules released as a packaged based image and called through a task scheduling system, a resource statistic service module for providing computing resource consumptions statistics accurate to a task level, a persistent layer for persisting data, an audit module for performing audit work on universal data changes and performing backtracking when data is in an unexpected state, a real-time sync module for performing data synchronization in real time together with the task scheduling system, an async communication module for processing computing service communication and an async analysis module for performing analysis in a pushing process of a case.
    Type: Grant
    Filed: May 10, 2018
    Date of Patent: October 27, 2020
    Assignee: SHENZHEN JINGTAI TECHNOLOGY CO., LTD.
    Inventors: Yan Wang, Xuekun Shi, Yang Liu, Peiyu Zhang, Jian Ma, Lipeng Lai, Shuhao Wen
  • Publication number: 20200312427
    Abstract: A method for automatically and efficiently fitting repulsive potentials through DFTB includes: optimizing a molecule containing an atomic pair, and performing spacing scan on the atomic pair according to an acting interval of repulsive potentials; performing high-accuracy energy calculation on a scanning result; performing difference calculation on obtained energy to obtain second-order derivatives of force and energy; saving a structure, the energy, the second-order derivatives of force and energy into a database; acquiring energy without a repulsive potential as well as the second-order derivatives of force and energy to obtain target values of the repulsive potentials; transforming the separated target values of the repulsive potentials into splines; splicing multiple splines on a mean position between equilibrium position points to obtain new train data; constructing a train set by means of necessary samples and choosable samples; and fitting the repulsive potentials through singular value decomposition.
    Type: Application
    Filed: May 11, 2018
    Publication date: October 1, 2020
    Applicant: Shenzhen Jingtai Technology Co., Ltd.
    Inventors: Qun ZENG, Peiyu ZHANG, Yingdi JIN, Jian MA, Lipeng LAI, Shuhao WEN
  • Publication number: 20200273544
    Abstract: A method for determining protonation states of a protein on the basis of constant-pH molecular dynamics simulation includes: calculating ?Gelec,ref of a reference compound; setting reasonable initial protonation states according to a simulation target pH value; performing constant-pH molecular dynamics simulation, and restricting positions of protein main chain atoms; setting amino acid residues with a protonation state proportion of higher than 99% or lower than 1% to be not titrated and other amino acid residues to be titrated, performing conventional constant-pH molecular dynamics simulation; setting amino acid residues with a protonation state proportion of higher than 90% or lower than 10% to be not titrated and other amino acid residues to be titrated, performing constant-pH molecular dynamics simulation under conditions of pH?0.5, pH?0.2, pH, pH+0.2, pH+0.5, respectively; performing Hill equation fitting to obtain a final pKa, wherein the protonation state can be determined by pKa.
    Type: Application
    Filed: January 13, 2020
    Publication date: August 27, 2020
    Applicant: SHENZHEN JINGTAI TECHNOLOGY CO., LTD.
    Inventors: Xiao WAN, Fenglei CAO, Mingjun YANG, Jian MA, Lipeng LAI, Shuhao WEN
  • Publication number: 20200134246
    Abstract: A GROMACS cloud computing process control method includes the following steps. Step (1): acquire crystal structures having energy ranked at the top by cluster ranking, and then obtain a GROMACS structural file. Step (2): acquire optimal force field parameters, and then automatically convert the optical force field parameters into a GROMACS force field parameter file. Step (3): import the yoda library function to automatically generate a corresponding GROMACS simulation parameter file according to simulation types in different stages. Step (4): import a mixc library function to submit GROMACS computation and analysis tasks to a task scheduling platform called Majorana. Step (5): add a corresponding monitor task for the same batch of tasks for each structure, and acquire the execution status of the tasks in real time. Step (6): acquire corresponding analysis results from ArangoDB after all the tasks are executed, and directly plot corresponding curves in Jupyter.
    Type: Application
    Filed: May 10, 2018
    Publication date: April 30, 2020
    Applicant: SHENZHEN JINGTAI TECHNOLOGY CO., LTD.
    Inventors: Guangxu SUN, Chunwang PENG, Mingjun YANG, Hui XIAO, Yang LIU, Jian MA, Lipeng LAI, Shuhao WEN
  • Patent number: 10633367
    Abstract: Novel fluoride and/or deuterium-containing chemical, compounds useful for treating cancer or a related disease or disorder thereof, and pharmaceutical compositions and methods of preparation and use thereof.
    Type: Grant
    Filed: October 2, 2018
    Date of Patent: April 28, 2020
    Assignee: X-CUTAG THERAPEUTICS, INC.
    Inventors: Changfu Cheng, Shuhao Wen, Hui Joyce Li
  • Publication number: 20200002282
    Abstract: Forms B and C of (R)—N-(4-chlorophenyl)-2-(cis-4-(6-fluoroquinolin-4-yl)cyclohexyl)propanamide are stable under the conditions of light, high temperature and high humidity.
    Type: Application
    Filed: May 3, 2019
    Publication date: January 2, 2020
    Inventors: Dongxu YI, Guobin REN, Jian MA, Shuhao WEN, Peiyu ZHANG, Yang LIU, Xuekun SHI, Jiajun HUANG, Yanqi ZHANG, Shigang RUAN, Mingjun YANG, Guangxu SUN
  • Patent number: 10519157
    Abstract: Novel deuterium-containing chemical compounds are provided. They are glucosylceramide (GSC) synthase inhibitors and are useful for treating various types of lysosomal storage diseases including Fabry's disease, Gaucher's disease and Parkinson's disease, or related diseases and conditions. Also described are pharmaceutical compositions, and methods of preparation and use thereof.
    Type: Grant
    Filed: February 8, 2019
    Date of Patent: December 31, 2019
    Assignee: X-CUTAG THERAPEUTICS, INC.
    Inventors: Hui Joyce Li, Shuhao Wen, Changfu Cheng, Xiao Chen, Gao Shang