公开(公告)号：US11749383B2

公开(公告)日：2023-09-05

申请号：US16089331

申请日：2017-03-28

Applicant: The Regents of the University of California

Inventor： Colleen Clancy ,  Pei-Chi Yang ,  Kevin DeMarco ,  Igor V. Vorobyov

IPC: G16C20/50 ,  G16H50/50 ,  G06N20/00 ,  G16C20/30 ,  G16C20/70

CPC classification number: G16C20/50 ,  G06N20/00 ,  G16C20/30 ,  G16C20/70 ,  G16H50/50

Abstract: The disclosure presents a new computer based model framework to predict drug effects over multiple time and spatial scales from the drug chemistry to the cardiac rhythm. The disclosure presents a new computer based model framework to predict drug effects from the level of the receptor interaction to the cardiac rhythm.

公开(公告)号：US11728011B2

公开(公告)日：2023-08-15

申请号：US16397281

申请日：2019-04-29

Applicant: INTERNATIONAL BUSINESS MACHINES CORPORATION

Inventor： Ivano Tavernelli ,  Panagiotis Barkoutsos ,  Stefan Woerner ,  Alessandro Curioni ,  Fotios Gkritsis

IPC: G01N33/48 ,  G01N33/50 ,  G16C10/00 ,  G06N10/00 ,  G16C20/50

CPC classification number: G16C10/00 ,  G06N10/00 ,  G16C20/50

Abstract: A method of designing a molecule for an environment of interest using a quantum computer includes providing a linear superposition of a plurality of molecular species, the plurality of molecular species being initially weighted by equal initial coefficients; determining a lowest-energy quantum state for the superposition of the plurality of molecular species in a vacuum environment and in the environment of interest using a quantum optimization process; calculating a difference in lowest energy states between the vacuum environment and the environment of interest for each molecular species to provide a cost of the superposition of the plurality of molecular species; performing a quantum optimization process to determine a minimum cost for the superposition of the plurality of molecular species and to determine updated coefficients weighting the plurality of molecular species; and identifying the molecule for the environment of interest based on a comparison of the updated coefficients.

公开(公告)号：US11680063B2

公开(公告)日：2023-06-20

申请号：US16562373

申请日：2019-09-05

Applicant: INSILICO MEDICINE IP LIMITED

Inventor： Daniil Polykovskiy ,  Artur Kadurin ,  Aleksandr M. Aliper ,  Alexander Zhebrak ,  Aleksandrs Zavoronkovs

IPC: G16C20/30 ,  G16C20/70 ,  G16C20/50 ,  C07D471/04 ,  G16C20/40 ,  G06N3/04 ,  G06N3/08 ,  G06F18/21 ,  G06V10/764 ,  G06V10/82

CPC classification number: C07D471/04 ,  G06F18/2178 ,  G06N3/04 ,  G06N3/08 ,  G06V10/764 ,  G06V10/82 ,  G16C20/30 ,  G16C20/40 ,  G16C20/70

Abstract: A method is provided for generating new objects having given properties, such as a specific bioactivity (e.g., binding with a specific protein). In some aspects, the method can include: (a) receiving objects (e.g., physical structures) and their properties (e.g., chemical properties, bioactivity properties, etc.) from a dataset; (b) providing the objects and their properties to a machine learning platform, wherein the machine learning platform outputs a trained model; and (c) the machine learning platform takes the trained model and a set of properties and outputs new objects with desired properties. The new objects are different from the received objects. In some aspects, the objects are molecular structures, such as potential active agents, such as small molecule drugs, biological agents, nucleic acids, proteins, antibodies, or other active agents with a desired or defined bioactivity (e.g., binding a specific protein, preferentially over other proteins).

公开(公告)号：US20230178188A1

公开(公告)日：2023-06-08

申请号：US18162433

申请日：2023-01-31

Applicant: Beijing Youzhuju Network Technology Co., Ltd.

Inventor： Yi ZHOU ,  Siyu LONG

IPC: G16C20/50 ,  G16B30/10 ,  G16C20/64 ,  G16C20/30 ,  G06T15/08

CPC classification number: G16C20/50 ,  G16B30/10 ,  G16C20/64 ,  G16C20/30 ,  G06T15/08

Abstract: Method, device and medium are directed to providing a method for generating three-dimension molecules. The method comprises obtaining a molecular shape of a three-dimension molecule for a drug, wherein the molecular shape is represented by a three-dimension image and generating a plurality of fragments of the three-dimension molecule based on the molecular shape. The method further comprises generating the three-dimension molecule by connecting the plurality of fragments. The method may be used to design high quality drugs for specific protein pockets efficiently and speed up the process of drug development and reduce the cycle of drug development. Furthermore, since the method utilizes large-scale non-experimental data, the method may not rely on expensive experimental data and docking simulation which is time consuming. Additionally, the method utilizes the three-dimension interaction information between molecules and pockets to generate drug molecules, and thus the quality of generated drug molecules can be improved.

公开(公告)号：US11667639B2

公开(公告)日：2023-06-06

申请号：US16626426

申请日：2018-06-25

Applicant: LUNELLA BIOTECH, INC.

Inventor： Michael P. Lisanti ,  Federica Sotgia

IPC: C07D487/04 ,  C07D209/42 ,  G16C20/50 ,  C07D265/36 ,  C07D417/12 ,  C40B30/06 ,  C40B40/14

CPC classification number: C07D487/04 ,  C07D209/42 ,  C07D265/36 ,  C07D417/12 ,  C40B30/06 ,  C40B40/14 ,  G16C20/50

Abstract: The present disclosure relates to compounds that bind to at least one of ACAT1/2 and OXCT1/2 and inhibit mitochondrial ATP production, referred to herein as mitoketoscins. Methods of screening compounds for mitochondrial inhibition and anti-cancer properties are disclosed. Also described are methods of using mitoketoscins to prevent or treat cancer, bacterial infections, and pathogenic yeast, as well as methods of using mitoketoscins to provide anti-aging benefits. Specific mitoketoscin compounds are also disclosed.

公开(公告)号：US11657895B2

公开(公告)日：2023-05-23

申请号：US16097897

申请日：2017-05-03

Applicant: INSTITUTE FOR SYSTEMS BIOLOGY

Inventor： Nitin S. Baliga ,  Christopher L. Plaisier

IPC: G01N33/48 ,  G01N33/50 ,  G16B15/30 ,  G16B25/10 ,  G16B45/00 ,  C12N15/11 ,  G16C20/50 ,  G16B40/00 ,  G16B50/00

CPC classification number: G16B15/30 ,  C12N15/111 ,  G16B25/10 ,  G16B40/00 ,  G16B45/00 ,  G16B50/00 ,  G16C20/50 ,  C12N2310/141 ,  C12N2320/11

Abstract: The invention includes methods and systems for identifying targets for therapeutic intervention for various diseases and conditions; and provides specific materials and methods for treatment of specific diseases and conditions.

公开(公告)号：US20230154573A1

公开(公告)日：2023-05-18

申请号：US17969021

申请日：2022-10-19

Applicant: Tata Consultancy Services Limited

Inventor： Arijit ROY ,  Rajgopal SRINIVASAN ,  Sarveswara Rao VANGALA ,  Sowmya Ramaswamy KRISHNAN ,  Navneet BUNG ,  Gopalakrishnan BULUSU

IPC: G16C20/50 ,  G16C20/70

CPC classification number: G16C20/50 ,  G16C20/70

Abstract: This disclosure relates generally to method and system for structure-based drug design using a multi-modal deep learning model. The method processes a target protein for designing at least one optimized molecule by using a multi-modal deep learning model. The GAT-VAE module obtains a latent vector of at least one active site graph comprising of key amino acid residues from the target protein. The SMILES-VAE module obtains at least one latent vector from the target protein. Further, the conditional molecular generator concatenates the active site graph with the latent vector to generate a set of molecules. The RL framework is iteratively performed on the concatenated latent vector to optimize at least one molecule by using the drug-target affinity (DTA) predictor module to predict an affinity value for the set of molecules towards the target protein. Further, at least one optimized molecule is designed with an affinity of the target protein.

公开(公告)号：US11651838B2

公开(公告)日：2023-05-16

申请号：US16535025

申请日：2019-08-07

Applicant: Tata Consultancy Services Limited

Inventor： Ramamurthi Narayanan ,  Geervani Koneti ,  Dipayan Ghosh

IPC: G16C20/30 ,  G16C20/20 ,  G16C20/64 ,  G16C20/90 ,  G16C20/50 ,  G16C20/70

CPC classification number: G16C20/30 ,  G16C20/20 ,  G16C20/50 ,  G16C20/64 ,  G16C20/70 ,  G16C20/90

Abstract: Lack of safety and efficacy are the two major unwanted biological responses that play as critical bottlenecks for the success of drug candidates in drug discovery and development. Conventional systems and methods involve ineffective exploration and use of chemical information space and thereby, may fail to address safety and efficacy issues. Embodiments of the present disclosure provides an effective solution to the above bottle-necks with the effective exploration/search of chemical information space using effective statistical techniques that yield meaningful chemical information comprising relevant descriptors, fingerprints, fragments, optimized set of structural images, and the like. Further, it provides robust predictive models for the biological response, example renal toxicity using the selected chemical information in an automated manner for a given experimental data and alerts/rules that can be successfully employed to address failures of drug candidates during discovery and development.

公开(公告)号：US20230098398A1

公开(公告)日：2023-03-30

申请号：US18073521

申请日：2022-12-01

Applicant: Tencent Technology (Shenzhen) Company Limited

Inventor： Tingyang XU ,  Junhong HUANG ,  Shaoyong XU ,  Li TIAN ,  Xinde CHEN ,  Wei LIU ,  Junzhou HUANG ,  Ding XUE ,  Yang YU

IPC: G16C20/50 ,  G16C20/30 ,  G16C20/70

Abstract: An electronic device obtains structural data of a reference molecule. The electronic device performs structural separation on the structural data of the reference molecule to obtain group data of a molecular segment group corresponding to the reference molecule. The electronic device performs feature processing on the group data of the molecular segment group to obtain a candidate segment for replacing the fragment segment. The electronic device generates structural data of a reconstructed molecule based on the candidate segment and the side chain segment.

公开(公告)号：US20230083810A1

公开(公告)日：2023-03-16

申请号：US17992778

申请日：2022-11-22

Applicant: Tencent Technology (Shenzhen) Company Limited

Inventor： Tingyang XU ,  Yang YU ,  Yu RONG ,  Wei LIU ,  Junzhou HUANG ,  Guiping TU ,  Yaping QIU ,  Xuemin CHENG

IPC: G16B15/30 ,  G16C20/50 ,  G16C20/70 ,  G16C20/90

Abstract: An electronic device generates, according to a connection graph structure corresponding to a reference drug molecule, an atomic latent vector corresponding to the reference drug molecule. The device performs atom masking processing on the atomic latent vector to obtain a scaffold latent vector and a sidechain latent vector included in the atomic latent vector. The device generates a target scaffold latent vector with a target transition degree between the scaffold latent vector and the target scaffold latent vector according to a spatial distribution of the scaffold latent vector. The device generates a transitioned drug molecule according to the target scaffold latent vector and the sidechain latent vector.