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Analysis

1.20210319853METHOD, COMPUTER SYSTEM, AND PROGRAM FOR PREDICTING CHARACTERISTICS OF TARGET COMPOUND
US 14.10.2021
Int.Class G16B 45/00
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
45ICT specially adapted for bioinformatics-related data visualisation, e.g. displaying of maps or networks
Appl.No 17269685 Applicant Tohoku Institute of Technology Inventor Ikuro SUZUKI

A method for predicting the characteristics of a target compound according to the present invention comprises: (1) a step for receiving activity data on nerve cells for the target compound; (2) a step for converting the activity data into an image; (3) a step for inputting the image into an image recognition model trained by a training data set, the training data set including a plurality of training images obtained by converting the activity data on nerve cells for a plurality of known compounds; and (4) a step for processing the image in the image recognition model and outputting at least one characteristic of the target compound.

2.WO/2021/207160USE OF GENETIC ALGORITHMS TO DETERMINE A MODEL TO IDENTITY SAMPLE PROPERTIES BASED ON RAMAN SPECTRA
WO 14.10.2021
Int.Class G16C 20/70
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
70Machine learning, data mining or chemometrics
Appl.No PCT/US2021/025921 Applicant GENENTECH, INC. Inventor MCDANIEL, Dana Lauren
Techniques are disclosed for using a genetic algorithm to identify a processing pipeline that transforms spectra into a form usable to generate predicted characteristics of corresponding samples. The genetic algorithm is used to generate and evaluate multiple candidate solutions specifying various pre-processing and machine-learning-processing configurations. The processing pipeline is defined based on the candidate solutions.
3.WO/2021/204941METHOD FOR CALCULATING A STREAM OF AT LEAST ONE GAS EMITTED BY A SOURCE INTO THE ATMOSPHERE, MEASUREMENT METHOD, AND ASSOCIATED SYSTEM AND KIT
WO 14.10.2021
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 PCT/EP2021/059173 Applicant TOTAL SE Inventor DONNAT, Ludovic
This method includes the following steps: - recovering data on the contents of at least one gas measured in the atmosphere away from the source (14) along a plurality of lines parallel to a first direction; - integrating the contents recorded on each line along the first direction to obtain an overall content integrated on each line; - integrating the product of the overall contents integrated on each line by a wind speed present on the line in a second direction perpendicular to the first direction to obtain a crude gas stream; - determining the gas stream emitted by the source (14) from the crude gas stream.
4.20210315856PROTEIN-PROTEIN INTERACTION INDUCING TECHNOLOGY
US 14.10.2021
Int.Class A61K 31/277
AHUMAN NECESSITIES
61MEDICAL OR VETERINARY SCIENCE; HYGIENE
KPREPARATIONS FOR MEDICAL, DENTAL, OR TOILET PURPOSES
31Medicinal preparations containing organic active ingredients
275Nitriles; Isonitriles
277having a ring, e.g. verapamil
Appl.No 17356751 Applicant Arvinas Operations, Inc. Inventor Andrew P. Crew

The present disclosure is based on the surprising and unexpected discovery that a ligand molecule with certain characteristics is able to bind to two protein molecules simultaneously and recruit them to form a transient or stable protein-protein interaction complex. The protein-protein interaction and other cross-domain interactions gained in this process contribute additional stabilization energy to the complex beyond the combination of the binary binding energies, and therefore, largely increase the binding potency of the ligand. Accordingly, the present disclosure provides a Protein-Protein Interaction Inducing Technology (PPIIT), which includes a method to design and identify the tripartite or bifunctional compounds and use such compounds to induce protein-protein interactions in various contexts. The present disclosure also provides a composition for the purpose of inducing protein-protein interactions.

5.WO/2021/200281TEST EVALUATION SYSTEM, PROGRAM, AND TEST EVALUATION METHOD
WO 07.10.2021
Int.Class G16C 20/70
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
70Machine learning, data mining or chemometrics
Appl.No PCT/JP2021/011450 Applicant MI-6 LTD. Inventor HIRASHITA Nanako
[Problem] To more efficiently develop materials using a materials informatics method. [Solution] A test evaluation system 1 according to the present disclosure comprises: an acquisition unit 101 that acquires a dataset configured according to a prescribed format, the dataset including a plurality of sets of test conditions and substance information pertaining to target substances generated on the basis of the test conditions; an estimation unit 104 that performs statistical processing with respect to the dataset and, on the basis of the result of said processing, estimates a recommended test condition for optimizing the substance information and substance information pertaining to the target substance that corresponds to said condition; and an output unit 105 that adds the aforementioned result to the dataset and outputs the resulting dataset as an updated dataset configured according to the prescribed format. The acquisition unit 101 acquires a next dataset configured according to the prescribed format. The substance information that corresponds to the recommended test condition included in the next dataset is obtained from a target substance that has been generated and obtained by using the recommended test condition.
6.WO/2021/199788ANALYSIS METHOD THAT ANALYSES CHEMICAL REACTIONS FROM STARTING MATERIALS, ANALYSIS DEVICE, ANALYSIS SYSTEM, AND ANALYSIS PROGRAM
WO 07.10.2021
Int.Class B01J 19/00
BPERFORMING OPERATIONS; TRANSPORTING
01PHYSICAL OR CHEMICAL PROCESSES OR APPARATUS IN GENERAL
JCHEMICAL OR PHYSICAL PROCESSES, e.g. CATALYSIS OR COLLOID CHEMISTRY; THEIR RELEVANT APPARATUS
19Chemical, physical or physico-chemical processes in general; Their relevant apparatus
Appl.No PCT/JP2021/006568 Applicant DAIKIN INDUSTRIES, LTD. Inventor TAKAKUWA, Tatsuya
An analysis method that analyses a chemical reaction from a starting material and comprises: a preparation step S1 in which the starting material, at least some intermediate product and final product from the chemical reaction, and a reaction network diagram indicating the reaction pathway for the chemical reaction are prepared; and a prediction step S2 in which artificial intelligence algorithms are used and the reaction speed in each reaction pathway is predicted.
7.WO/2021/200780METHOD FOR PREDICTING PRESENCE OR ABSENCE OF AROMA PROPERTIES OR OLFACTORY RECEPTOR ACTIVATION PROPERTIES IN SUBSTANCE
WO 07.10.2021
Int.Class G01N 33/00
GPHYSICS
01MEASURING; TESTING
NINVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
33Investigating or analysing materials by specific methods not covered by groups G01N1/-G01N31/131
Appl.No PCT/JP2021/013181 Applicant AJINOMOTO CO., INC. Inventor IHARA, Yusuke
Provided is a technique for predicting the presence or absence of aroma properties or olfactory receptor activation properties in a substance. In this technique, the presence or absence of the aforesaid target properties in a test substance is predicted on the basis of the maximum similarity in three-dimensional chemical structure between the test substance and a control substance.
8.WO/2021/202584SYSTEMS AND METHODS FOR GUT MICROBIOME PRECISION MEDICINE
WO 07.10.2021
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 PCT/US2021/024963 Applicant THE REGENTS OF THE UNIVERSITY OF CALIFORNIA Inventor KAAZEMPUR-MOFRAD, Mohammad R.
Methods and systems are provided for simulating metabolic interactions between a microbiome and a chemical compound. In one embodiment, a method includes predicting, with a trained deep neural network, a plurality of enzymes potentially responsible for metabolism of a chemical compound, generating a three-dimensional individual-specific model of a microbiome including one or more microorganisms associated with the plurality of enzymes, and simulating, with the three-dimensional individual-specific model, metabolism of the chemical compound in the microbiome over time. In this way, the individual-specific metabolism of chemical compounds, such as drug compounds, in microbiomes, such as human gut microbiomes, may be reliably predicted in a high-throughput fashion while accounting for three-dimensional compound structure.
9.WO/2021/197574REL/RELA/SPOT SMALL MOLECULES MODULATORS AND SCREENING METHODS
WO 07.10.2021
Int.Class G16C 20/64
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
60In silico combinatorial chemistry
64Screening of libraries
Appl.No PCT/EP2020/059005 Applicant UNIVERSITÉ LIBRE DE BRUXELLES Inventor GARCIA PINO, Abel
The present invention concerns screening methods to identify compounds that regulate activity of RSH enzymes such as Rel, and specifically Rel synthetase and/or Rel hydrolase activity. Also intended are compounds that interact and regulate Rel synthetase and/or hydrolase activity. These compounds are valuable to target persister cells not affected by traditional antibiotics.
10.20210313016MACHINE-LEARNING METHOD AND APPARATUS TO ISOLATE CHEMICAL SIGNATURES
US 07.10.2021
Int.Class G16C 20/70
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
70Machine learning, data mining or chemometrics
Appl.No 17216401 Applicant Oregon State University Inventor Gerrad Jones

A processing workflow centered on machine-learning algorithms that identifies a number of chemical features that can best distinguish the presence or absence of a chemical source. These chemical features are a chemical fingerprint that is unique to each source. The analysis workflow is rapid (e.g., fingerprints can be generated in minutes). The analysis workflow has wide-ranging applications such as detecting markers of pollution sources in rivers and fish tissues, forest pathogen outbreaks, and hard-to-diagnose diseases.