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Analysis

1.WO/2022/108012METHOD AND APPARATUS FOR PREDICTING TOXICITY OF COMPOUND
WO 27.05.2022
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/KR2021/005661 Applicant AITRICS CO., LTD. Inventor RYU, Seongok
An apparatus and method for prediction of toxicity is suggested. According to an embodiment, an apparatus for prediction toxicity includes: a storage part for storing a program for predicting toxicity of a compound to be analyzed; and a controller for implementing the program to predict toxicity of the compound to be analyzed, wherein the controller performs a pretreatment to make a graph in which the constituent atoms of the molecular structure of the compound to be analyzed are modified into nodes and the chemical bonds are modified into edges and can predict toxicity of the compound to be analyzed by using the graph and artificial neural network.
2.WO/2022/108927GAS CHROMATOGRAPHY SYSTEMS AND METHODS WITH DIAGNOSTIC AND PREDICTIVE MODULE
WO 27.05.2022
Int.Class G16C 20/60
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
Appl.No PCT/US2021/059518 Applicant AGILENT TECHNOLOGIES, INC. Inventor NOVAES-CARD, Simone
The present invention provides a gas chromatography system (GC) including a GC column configured for a chromatographic separation of a sample comprising one or more analytes, a GC detector connected to the exit of the GC column, and a controller connected to the GC system. The controller is configured to generate a simulated chromatographic separation using a chromatographic model that calculates at least one chromatographic parameter of the analyzed sample. The controller further configured to execute a chromatographic separation of the sample and execute chromatographic performance monitoring that includes a comparison of at least one chromatographic parameter to the simulated chromatographic separation and/or reference chromatographic separation, determine if at least one chromatographic parameter has fallen outside of a performance control limit and/or predict if the chromatographic parameter will fall outside the performance control limit and perform an automated GC troubleshooting procedure to determine the cause of the performance issue.
3.WO/2022/108410METHOD, APPARATUS, AND COMPUTER PROGRAM FOR AUTOMATICALLY GENERATING STANDARDIZED RESEARCH RECORD DATA FOR TRAINING ARTIFICIAL INTELLIGENCE MODEL
WO 27.05.2022
Int.Class G16C 20/90
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
90Programming languages; Computing architectures; Database systems; Data warehousing
Appl.No PCT/KR2021/017196 Applicant ANT INC. Inventor CHOI, Jong Yun
Provided are a method, apparatus, and computer program for automatically generating standardized research record data for training an artificial intelligence model. The method for automatically generating standardized research record data for training an artificial intelligence model, according to various embodiments of the present invention, is performed by a computing apparatus and comprises the steps of: acquiring research record information regarding an experiment; processing the acquired research record information on the basis of prestored data related to the experiment; and generating standardized research record data by using the processed research record information.
4.WO/2022/105662TOPOLOGY-DRIVEN COMPLETION OF CHEMICAL DATA
WO 27.05.2022
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 PCT/CN2021/129960 Applicant INTERNATIONAL BUSINESS MACHINES CORPORATION Inventor ZUBAREV, Dmitry
A processor may receive molecular data for a plurality of molecules. The processor may perform topological data analysis on the molecular data to generate a molecular topological map. The processor may identify one or more lacunae in the molecular topological map. The processor may generate one or more additional molecules to fill at least one of the one or more lacunae.
5.WO/2022/106757SYSTEM AND USER INTERFACE FOR PRODUCING A RECIPE FOR CURABLE COMPOSITIONS
WO 27.05.2022
Int.Class G16C 60/00
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
60Computational materials science, i.e. ICT specially adapted for investigating the physical or chemical properties of materials or phenomena associated with their design, synthesis, processing, characterisation or utilisation
Appl.No PCT/FI2021/050789 Applicant BETOLAR OY Inventor LEPPÄNEN, Juha
The embodiments relate to a system (110), devices (200), methods (700, 800, 900) and computer programs (206) for determining a recipe for curable compositions. The system (110) may receive information related to available sidestream based and/or virgin raw materials suitable for production of curable products. In addition, the system may receive a request to deliver a recipe for a curable end-product. The request may include target feature information of an end-product. The system (110) may further determine the recipe for the requested end-product on basis of the received target information and the information related to the available raw materials. In addition, the system may provide separate user interface and/or data communication interfaces (112, 114) for raw material producers (120) and end-product manufacturers (130).
6.WO/2022/104596MOLECULAR DYNAMICS FORCE FIELD PARAMETER FITTING WORKFLOW CONTROL SYSTEM AND CONTROL METHOD THEREFOR
WO 27.05.2022
Int.Class G16C 10/00
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
10Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like
Appl.No PCT/CN2020/129777 Applicant SHENZHEN JINGTAI TECHNOLOGY CO., LTD. Inventor JIANG, Rui
Disclosed are a molecular dynamics force field parameter fitting workflow control system and a control method therefor. The workflow control system runs on a local host, and comprises: a central control module, which is responsible for interacting with a user, managing an input and an output, actually executing a workflow, and calling the other two modules as required; a local host operation module, which is responsible for calling all calculation codes or all pieces of software that run on the local host, standardizing and modularizing the input and output thereof and embedding same into the workflow; and a cluster task module, which is responsible for calling a high-performance calculation cluster to execute a specific calculation task. By means of the present invention, by mixing a local computer resource and a high-performance calculation cluster resource, on-demand resource allocation and a flow control system for a complicated multi-step calculation task of a molecular force field fitting workflow are realized. The system can automatically generate an input of a sub-step task, collect an output and continue to run a task at any interruption point, thereby improving the efficiency of performing a molecular force field fitting flow.
7.WO/2022/108149PHYSIOLOGICALLY-BASED PHARMACOKINETIC CORE MODEL
WO 27.05.2022
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 PCT/KR2021/014995 Applicant CHA UNIVERSITY INDUSTRY-ACADEMIC COOPERATION FOUNDATION Inventor CHO, Hea-Young
An aspect provides: a physiologically-based pharmacokinetic core model which can be commonly applied to two or more compounds that share the same parent nucleus; and a method for constructing the physiologically-based pharmacokinetic core model. According to the physiologically-based pharmacokinetic core model and the method for constructing the physiologically-based pharmacokinetic core model, there is the effect of conducting exposure assessment simply only by deriving the distribution coefficient, without constructing a separate PBPK model for each individual compound.
8.20220157408POLLUTION TYPE SENSING
US 19.05.2022
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 17525571 Applicant Wynd Technologies, Inc. Inventor Jason Duy Vuu

Systems and methods classify pollutants based on multifactor analysis of data from sensors in a monitored area and contextual data from remote or local sources. Classifying a pollutant in air at a monitored area may include operating a particulate matter sensor to produce raw data representing measurements of particulate matter in the air, evaluating pulses in the raw data to determine a pulse width and a maximum for each pulse, and identifying a type for the pollutant in the air using a classification model and data including the pulse widths and the maxima of the pulses. The data use in classification may further include non-particulate measurements from local chemical or environmental sensors and contextual data from the cloud or from local user devices.

9.WO/2022/104211MACHINE-LEARNED PHARMACOLOGY OPTIMIZATION
WO 19.05.2022
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/US2021/059388 Applicant CREYON BIO, INC. Inventor MUKHOPADHYAY, Swagatam
Aspects of the present disclosure relate to methods for determining the pharmacology of oligonucleotide based medicines (OBM) such as anti-sense oligonucleotides (ASO) or other compounds by testing combinations of compounds as mixtures, assessing the effects of the mixtures and determining which compound in the mixture corresponds to each of the observed effects.
10.WO/2022/101856DEVICE, SYSTEM, AND METHOD FOR VERIFICATION OF ANALYSIS DATA
WO 19.05.2022
Int.Class G16C 20/90
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
90Programming languages; Computing architectures; Database systems; Data warehousing
Appl.No PCT/IB2021/060525 Applicant DH TECHNOLOGIES DEVELOPMENT PTE. LTD. Inventor TATE, Stephen
Methods and systems for generating verified mass analysis results for a sample. An example method may include acquiring process data for performing a mass analysis test on the sample; performing, by a mass analysis instrument, the mass analysis test based on the acquired process data to generate mass analysis results for the sample; recording machine-level characteristics for the mass analysis instrument during the mass analysis test; generating verification data that includes at least a portion of the recorded machine-level characteristics; generating a secure analytical data file that includes the verification data and at least a portion of the mass analysis results; and transmitting the secure analytical data file.