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IC_EX:G16C* AND EN_ALLTXT:(coronavirus OR coronaviruses OR coronaviridae OR coronavirinae OR orthocoronavirus OR orthocoronaviruses OR orthocoronaviridae OR orthocoronavirinae OR betacoronavirus OR betacoronaviruses OR betacoronaviridae OR betacoronavirinae OR sarbecovirus OR sarbecoviruses OR sarbecoviridae OR sarbecovirinae OR "severe acute respiratory syndrome" OR sars OR "2019 ncov" OR covid)

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Analysis

1.111402968Discovery of novel application of kaempferol in inhibition of COVID-19 viruses based on molecular simulation
CN 10.07.2020
Int.Class G16C 20/50
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
20Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
50Molecular design, e.g. of drugs
Appl.No 202010247402.7 Applicant SHANGHAI JIAO TONG UNIVERSITY Inventor WEI DONGQING
The invention relates to discovery of novel application of kaempferol in inhibition of COVID-19 viruses based on molecular simulation. According to the invention, 3CL main protease of COVID-19 virusesis used as a target protein, the compound kaempferol is virtually screened out from a database containing 57278 traditional Chinese medicine (TCM) small molecules; results of anti-COVID-19 coronavirus experiments of kaempferol at a cellular level prove that kaempferol has a remarkable inhibition effect on cytopathy caused by infection of Vero E6 cells with the novel coronaviruses in a concentration range of 62.50 to 125.00 [mu]g/ml; and the discovery provides evidences for scientificity and potential curative effect of traditional Chinese medicines against the novel coronaviruses from the perspective of treatment target analysis.
2.202111002831“DISCOVEY OF IMATINIB A DRUG FOR TREATING CORONAVIRIDAE FAMILY OF VIRUS”
IN 12.02.2021
Int.Class G16C /
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
Appl.No 202111002831 Applicant Dr. Vishal M. Balaramnavar Inventor Dr. Vishal M. Balaramnavar
A method (300) for identifying a binding site of an Imatinib drug, the method comprising:developing pharmacophore models to extract features from the Imatinib drug;validating the developed pharmacophore models by comparing with pre-defined models of existing coronavirus drugs;performing a ligand-based virtual screening (first virtual screening) of a database of drugs with the validated pharmacophore models; performing a structure-based virtual screening (second virtual screening) of the validated pharmacophore models by structural docking of a target protein into the validated pharmacophore models; assigning a score to each pharmacophore model of the Imatinib drugin order to identify the validated pharmacophore models with a high binding affinity and efficiency; and comparing the score obtained from the ligand-based virtual screening (first virtual screening) and the structure-based virtual screening (second virtual screening) for classifying the scored pharmacophore models based on the target protein binding affinity and efficiency for the coronaviridae family of virus.
3.112185479Target screening method for coronavirus pneumonia resistance of sophora flower bud tea
CN 05.01.2021
Int.Class G16C 20/30
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
20Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
30Prediction of properties of chemical compounds, compositions or mixtures
Appl.No 202011031192.4 Applicant ZHANG SHENGXIAO Inventor ZHANG SHENGXIAO
The invention discloses a target screening method for coronavirus pneumonia resistance of sophora flower bud tea, and belongs to the technical field of medicines. The method comprises the following steps: screening active components and predicting a target; preparing a molecular docking ligand and a receptor; carrying out component target molecular docking to screen active components; predicting adisease target; constructing a compound-target-disease network; and carrying out key target function enrichment analysis. According to the research, a network pharmacology method and a molecular docking technology are adopted to explore active ingredients and potential targets of sophora flower buds for COVID-19, molecular docking verification is carried out, a component-target network is constructed, and the sophora flower bud tea is compared with lianhua Qingwen capsules and golden flower Qinggan particles to explore a mechanism action channel, and an idea is provided for subsequent basic experiments.
4.111081316Method and device for screening candidate drugs for COVID-19
CN 28.04.2020
Int.Class G16B 20/30
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
BBIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
20ICT specially adapted for functional genomics or proteomics, e.g. genotype-phenotype associations
30Detection of binding sites or motifs
Appl.No 202010216192.5 Applicant GENEIS TECHNOLOGY (BEIJING) CO., LTD. Inventor PENG LIHONG
The invention discloses a method and device for screening COVID-19 drugs. On the basis of obtaining sequence similarity information between viruses and structure similarity information between pharmaceutical chemical structures, a heterogeneous network based on virus sequence similarity and drug similarity is constructed, and training is performed on the constructed data set by using a random walkalgorithm so as to obtain a COVID-19 drug screening model. Based on the drug screening model, drugs related to new coronal pneumonia can be effectively screened. According to the method, the researchand development cost of the COVID-19 drugs can be reduced, and the screening speed and accuracy of the COVID-19 drugs exceed those of representative methods applied to other bioinformatics fields.
5.112063708Method for screening pharmaceutically active compounds from traditional Chinese medicines and acting agent
CN 11.12.2020
Int.Class C12Q 1/6883
CCHEMISTRY; METALLURGY
12BIOCHEMISTRY; BEER; SPIRITS; WINE; VINEGAR; MICROBIOLOGY; ENZYMOLOGY; MUTATION OR GENETIC ENGINEERING
QMEASURING OR TESTING PROCESSES INVOLVING ENZYMES, NUCLEIC ACIDS OR MICROORGANISMS; COMPOSITIONS OR TEST PAPERS THEREFOR; PROCESSES OF PREPARING SUCH COMPOSITIONS; CONDITION-RESPONSIVE CONTROL IN MICROBIOLOGICAL OR ENZYMOLOGICAL PROCESSES
1Measuring or testing processes involving enzymes, nucleic acids or microorganisms; Compositions therefor; Processes of preparing such compositions
68involving nucleic acids
6876Nucleic acid products used in the analysis of nucleic acids, e.g. primers or probes
6883for diseases caused by alterations of genetic material
Appl.No 202010956461.1 Applicant CHENGDU UNIVERSITY OF TRADITIONAL CHINESE MEDICINE Inventor DAI YIFEI
The invention provides a method for screening pharmaceutically active compounds from traditional Chinese medicines and an acting agent. The method comprises the following steps: determining a key signal pathway related to diseases, enabling different traditional Chinese medicine extracts to act on cell lines related to the diseases, and quantitatively analyzing the change condition of a transcription spectrum in cells based on a characteristic gene expression profile, so as to determine the adjusting effect of the different traditional Chinese medicine extracts on the key signal pathway, and selecting traditional Chinese medicines which have effects on the key signal pathway related to the diseases; collecting component compounds of the traditional Chinese medicines from different traditional Chinese medicine databases, and screening potential active compounds from the component compounds according to oral bioavailability and medicine similarity; screening a medicine target which can be used as a medicine effect in the key signal pathway; and further screening the potential active compounds by utilizing the medicine target to obtain the pharmaceutically active compounds. The methodprovided by the invention is a method for screening medicines or small molecular compounds on a large scale on a transcription level by combining a high-throughput medicine screening platform and a second-generation sequencing technology with molecular docking and molecular dynamics simulation, is high in screening efficiency, and provides a new idea for medicine screening.
6.20190275101STRUCTURE OF GII.4 NOROVIRUS PROTEASE - DESIGN OF BROAD-SPECTRUM PROTEASE INHIBITORS
US 12.09.2019
Int.Class A61K 38/06
AHUMAN NECESSITIES
61MEDICAL OR VETERINARY SCIENCE; HYGIENE
KPREPARATIONS FOR MEDICAL, DENTAL, OR TOILET PURPOSES
38Medicinal preparations containing peptides
04Peptides having up to 20 amino acids in a fully defined sequence; Derivatives thereof
06Tripeptides
Appl.No 16335349 Applicant Baylor College of Medicine Inventor B. Venkataram Prasad

The present disclosure concerns inhibitors of Norovirus protease that are suitable for use against any genotype of Norovirus, including at least GII.4 Norovirus proteases. In particular embodiments, specific compositions are encompassed, including their use for prevention or treatment of Norovirus infection in an individual.

7.2021110103015-(4-TERT-BUTOXY PHENYL)-3-(4N-OCTYLOXYPHENYL)-4,5-DIHYDROISOXAZOLE MOLECULE (C-I): A PROMISING DRUG FOR SARS-COV-2 (TARGET I) AND BLOOD CANCER (TARGET II)
IN 19.03.2021
Int.Class G16B /
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
BBIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
Appl.No 202111010301 Applicant Sharda University Inventor Paratpar Sarkar
The present invention relates to a method ofmolecular docking of crystalline compound (C-I) with SARS-COV 2 proteins and its repurposing with proteins of blood cancer, comprising the steps of ; employing an algorithmto carry molecular docking calculations of the crystalized compound (C-I); studying the compound computationally to understand the effect of binding groups with the atoms of the amino acids on at least four target proteins of SARS-COV 2; downloading the structure of the proteins; removing water molecules, co enzymes and inhibitors attached to the enzymes; drawing the structure using Chem Sketch software; converting the mol file into a PDB file; using crystalized compound (C-I) for comparative and drug repurposing with two other mutated proteins; docking compound into the groove of the proteins; saving format of docked molecules retrieved; and filtering and docking the best docked results.
8.2017315769Methods for the detection of genomic copy changes in DNA samples
AU 01.03.2018
Int.Class C12Q 1/68
CCHEMISTRY; METALLURGY
12BIOCHEMISTRY; BEER; SPIRITS; WINE; VINEGAR; MICROBIOLOGY; ENZYMOLOGY; MUTATION OR GENETIC ENGINEERING
QMEASURING OR TESTING PROCESSES INVOLVING ENZYMES, NUCLEIC ACIDS OR MICROORGANISMS; COMPOSITIONS OR TEST PAPERS THEREFOR; PROCESSES OF PREPARING SUCH COMPOSITIONS; CONDITION-RESPONSIVE CONTROL IN MICROBIOLOGICAL OR ENZYMOLOGICAL PROCESSES
1Measuring or testing processes involving enzymes, nucleic acids or microorganisms; Compositions therefor; Processes of preparing such compositions
68involving nucleic acids
Appl.No 2017315769 Applicant Resolution Bioscience, Inc. Inventor Raymond, Christopher K.
The present invention includes compositions and methods useful for the detection of a mutational change, SNP, translocation, inversion, deletion, change in copy number, or other genetic variation within a sample of cellular genomic DNA or cell-free DNA (cfDNA). In some embodiments, the compositions and methods of the present invention provide an extremely high level of resolution that is particularly useful in detecting copy number variations in a small fraction of the total cfDNA from a biological sample (e.g., blood).
9.20200392178PROTEIN-TARGETED DRUG COMPOUND IDENTIFICATION
US 17.12.2020
Int.Class C07K 1/04
CCHEMISTRY; METALLURGY
07ORGANIC CHEMISTRY
KPEPTIDES
1General processes for the preparation of peptides
04on carriers
Appl.No 17004104 Applicant INTERNATIONAL BUSINESS MACHINES CORPORATION Inventor Matteo Manica

Methods and systems are provided for identifying drug compounds for targeting proteins in tissue cells. Such a method includes providing a neural network model which comprises an attention-based protein encoder and a molecular decoder. The protein encoder is pretrained in an autoencoder architecture to encode an input protein sequence into an output vector in a latent space representing proteins. The molecular decoder is pretrained in an autoencoder architecture to generate compound data, defining a compound molecule, from an input vector in a latent space representing molecules. The protein encoder and molecular decoder are coupled such that the input vector of the molecular decoder is dependent on the output vector of the protein encoder for an input protein sequence.

10.20170270239In vitro toxicogenomics for toxicity prediction using probabilistic component modeling and a compound-induced transcriptional response pattern
US 21.09.2017
Int.Class G16B 5/00
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
BBIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
5ICT specially adapted for modelling or simulations in systems biology, e.g. gene-regulatory networks, protein interaction networks or metabolic networks
Appl.No 15313493 Applicant Roland Grafstrom Inventor Roland Grafstrom

A novel method to predict toxicity and dose-dependent effects of an agent based on transcriptomic data analysis, by determining a predictive toxicogenomics space (PTGS) score. The PTGS score helps to predict and model the toxicity of compounds typically consisting of chemicals, pharmaceuticals, cosmetics and agrochemicals. The invention further comprises methods of deriving the PTGS score, as well as computer programs to calculate PTGS scores.