公开(公告)号：WO2021249897A1

公开(公告)日：2021-12-16

申请号：PCT/EP2021/065089

申请日：2021-06-07

Applicant: COVESTRO DEUTSCHLAND AG

Inventor： BONTENACKELS, Christoph

IPC: G16C60/00 ,  G01N11/04 ,  G01N11/08 ,  G16C20/30 ,  G01N2011/002 ,  G06F30/28

Abstract: By using measurement data of a high pressure capillary rheometer for the reverse engineering approach a wide range of temperatures, shear rates, and pressures can be covered by the optimization with high resolutions of the simple geometry of a high pressure capillary rheometer within reasonable simulation times. This is a big difference to more common approaches of the reverse engineering of production processes like injection molding which cover only small ranges of shear rates and temperatures and often use complex geometries which need long simulation times with only limited resolution of polymer specific effects. It is concluded that the reverse engineering of the measurement device (high pressure capillary rheometer) promises higher accuracy for a wider range of processes within smaller simulation times (especially when using the advanced pre-fitting methods and realistic limits for pressure dependency of viscosity at low shear rates as described above).

公开(公告)号：WO2021195155A1

公开(公告)日：2021-09-30

申请号：PCT/US2021/023788

申请日：2021-03-23

Applicant: GENENTECH, INC.

Inventor： LU, James

IPC: G16C20/30 ,  G16C20/70 ,  G06N3/0454 ,  G06N3/084

Abstract: A method and system for predicting at least one pharmacokinetic parameter of an agent administered to a subject. One or more processors train, by one or more processors, a neural network based on a simulated training data collection. The simulated training data collection comprising a simulated time-series concentration dataset and a simulated value for a pharmacokinetic parameter that corresponds to the simulated time-series concentration dataset. The one or more processors receive a time-series concentration dataset of the agent obtained from a subject. The one or more processors predict a value for the pharmacokinetic parameter using the time-series concentration dataset and the neural network that has been trained.

公开(公告)号：WO2021141664A1

公开(公告)日：2021-07-15

申请号：PCT/US2020/060136

申请日：2020-11-12

Applicant: ASPEN TECHNOLOGY, INC.

Inventor： HOU, Zhen ,  CAMPBELL, Darin

IPC: G16C20/10 ,  G06F30/20 ,  G16C20/30

Abstract: An embodiment represents composition of molecules in a feedstock as a combination of individual molecule representations and molecular attribute representations. A representation of chemistry of a chemical reaction of the feedstock in a chemical reactor is then formulated based on the representations. Then, a simulation of the chemical reaction of the feedstock in the reactor is performed using the representations to determine composition of products of the reaction. A first subset of the products are represented as individual molecule represented products, and a second subset of the products are represented as attribute represented products. In turn, the attribute represented products of the second subset are sampled to determine individual molecule representations of the attribute represented products. As a consequence of the sampling, individual molecule representations of the first and second subsets of the products of the chemical reaction of the feedstock in the chemical reactor result.

公开(公告)号：WO2021126515A1

公开(公告)日：2021-06-24

申请号：PCT/US2020/062683

申请日：2020-12-01

Applicant: DOW GLOBAL TECHNOLOGIES LLC

Inventor： WADE, James ,  SCHMIDT, Alix

IPC: G16C20/30 ,  G16C20/10 ,  G16C20/70

Abstract: Machine vision technology can be used to predict a property of a product generated by a chemical process. The prediction can be based on an analytical characterization of the chemical process or the product generated by the chemical process with a detector that generates series data. The series data can be converted to an image and input to an artificial neural network (ANN) trained to predict the property of the product based on the image. A prediction of a property of the product can be received from the ANN and used to adjust the chemical process or to determine whether to reject the product.

公开(公告)号：WO2021081374A1

公开(公告)日：2021-04-29

申请号：PCT/US2020/057131

申请日：2020-10-23

Applicant: MASSACHUSETTS INSTITUTE OF TECHNOLOGY

Inventor： MEAD, Benjamin ,  KUMMERLOWE, Conner Samuel ,  SHALEK, Alexander K.

IPC: G16C20/30 ,  G16B35/00 ,  G16C20/60 ,  G16C20/70 ,  C40B40/06 ,  C07H21/04

Abstract: Described in certain example embodiments herein are systems, methods, and uses thereof for high-throughput in vitro evaluating multiple test compounds in parallel for biological or pharmacological functions. In certain embodiments, the system allows the selection of a subset of test compounds from a group of test compounds to form an optimized pool, and methods are provided to use such optimized pool of test compounds to identify and validate therapeutic agents for treating diseases and driving guided differentiation of stem cells into desired types of cells. The systems described herein can provide, for example, a cost- effective and high-quality high-throughput approach for drug screening.

公开(公告)号：WO2021064208A1

公开(公告)日：2021-04-08

申请号：PCT/EP2020/077721

申请日：2020-10-02

Applicant: FIRMENICH SA

Inventor： SMITH, Ben ,  PFISTER, Patrick ,  WU, Lily ,  JEONG, Hyo, Young ,  RAPS, Daniel ,  BORISOVSKA, Maria

IPC: G16C20/30

Abstract: The composition tonality determination method (100), comprises: - a step of inputting (105) at least one volatile molecule digital identifier, upon a computer interface, said volatile molecule digital identifier being representative of a fragrant volatile molecule, said input defining a formula, - a step of calculating (110), by a computing system, for at least one volatile molecule digital identifier of the formula, a value representative of an impact of each said molecule on an activity level of an odorant receptor, represented by an odorant receptor digital identifier, each volatile molecule digital identifier being associated with at least one odorant receptor digital identifier, said association being a many-to-many association and - a step of determining (115), by a computing system, for the formula and as a function of at least one odorant receptor activity level impact calculated and a value representative of an odorant receptor activation threshold, a value representative of at least one tonality forming a composition, each odorant receptor digital identifier being associated with one tonality digital identifier, said association being a one-to-one association.

公开(公告)号：WO2021061804A1

公开(公告)日：2021-04-01

申请号：PCT/US2020/052261

申请日：2020-09-23

Applicant: CERTARA USA, INC.

Inventor： ROSTAMI-HODJEGAN, Amin ,  ACHOUR, Brahim

IPC: G16C20/30 ,  G16B5/00

Abstract: Processes are provided for establishing a virtual physiologically based pharmacokinetic (PBPK) model in a population comprised of a plurality of individual subjects that has been or may be exposed to a xenobiotic molecule. The processes are derived from the identification of an abundance of a protein that is involved in absorption; distribution; localization; biotransformation; and excretion of the xenobiotic molecule from a liquid biopsy of corresponding cell free RNA. Personalised PBPK models for precision dosing, as well as methods of treatment are also provided.

公开(公告)号：WO2020176989A1

公开(公告)日：2020-09-10

申请号：PCT/CA2020/050294

申请日：2020-03-05

Applicant: ARC MEDICAL DEVICES INC.

Inventor： DASWANI, Sailesh Haresh ,  WONG, Hoi Ting

IPC: G16C20/30 ,  C08J3/20 ,  G16C60/00

Abstract: Methods, systems etc., for predicting and/or consistently obtaining uniform biopolymer compositions by blending a plurality of input biopolymer compositions with different molecular weight distributions, the blending based on concentration data as a function of molecular weight for the plurality of input biopolymer compositions.

公开(公告)号：WO2020074723A1

公开(公告)日：2020-04-16

申请号：PCT/EP2019/077637

申请日：2019-10-11

Applicant: VIVIA BIOTECH SL

Inventor： GORROCHATEGUI GUILLEN, Julian ,  ROJAS RUDILLA, Jose Luis ,  BALLESTEROS NOBELL, Joan ,  VILLORIA MORILLO, Jesus ,  HERNANDEZ DEL CAMPO, Pilar ,  PRIMO RAMOS, Daniel ,  MARTINEZ LOPEZ, Joaquin ,  MONTESINOS FERNÁNDEZ, Pau ,  MARTÍNEZ CUADRÓN, David

IPC: G16C20/30

Abstract: The present invention relates to a method and a system for determining the efficacy of treatment with a combination of drugs comprising a drug A and a drug B in a subject diagnosed with a disease, as well as to a method and a system for classifying the utility of drug combinations comprising a drug A and a drug B in treatment of a subject diagnosed with a disease. Also disclosed herein is a method for improving the accuracy in the estimation of synergism of a combination of drugs.

公开(公告)号：WO2019236940A2

公开(公告)日：2019-12-12

申请号：PCT/US2019/035942

申请日：2019-06-07

Applicant: COVESTRO LLC

Inventor： THOMPSON-COLÓN, James A. ,  PIKE, Timothy J. ,  STEPPAN, David D. ,  GINDIN, Lyubov ,  CHAFFIN, Nathan ,  DEBIEC, Ronald

IPC: G16C20/30

Abstract: A system, method, and computer program product for predicting a polymer. A method may include determining one or more prediction scores for a target polymer based on at least one descriptor of the target polymer from at least three descriptor groups, wherein the one or more prediction scores include a prediction of one or more physical properties for the target polymer. A method may include determining one or more prediction scores for a target polymer based on at least one desired physical property of the target polymer, wherein the one or more prediction scores include a prediction of one or more raw materials of the target polymer.