26 results about "CADA compound" patented technology

Disclosed is a computer-implemented method for identifying small molecule binders within a DNA-encoded library (DEL) dataset. Said method comprises: obtaining a DEL dataset comprising enriched compounds; grouping enriched compounds into one or more compound groups based on a grouping criterion selected from at least one of: chemotype, library, enrichment level, or linear feature; generating a plurality of three-dimensional (3D) conformers, for each enriched compound in each compound group; comparing generated 3D conformers within one or across two or more compound groups to identify consensus overlays based on similarity metrics exceeding a predefined threshold; and selecting small molecule compounds forming said cross-group consensus overlays as small molecule binders having affinity for a target of interest. Disclosed also is a system for identifying small molecule binders within a DEL dataset. Said system comprising: a processor configured to perform aforementioned steps of method and an interface for displaying selected small molecule binders.

A method for computational drug design includes defining a population of a plurality of compounds. Each compound includes one or more molecular properties. The method includes defining a training set of compounds from the population for which one or more biological properties are known. The method includes selecting, from the population, a subset of one or more compounds that are not in the training set. The method includes determining a subset score of the selected subset based on molecular properties of the one or more compounds in the selected subset, and evaluating the selected subset based on the determined subset score. The subset score is determined based on a frequency of the molecular properties in the population and on a frequency of the molecular properties in a sampled set comprising the training set and the selected subset.

Virtual screening methods are disclosed for predicting interacting compounds, from a chemical library, for proteins. The methods using an Extremely Randomized Trees (Extra Trees) machine learning model in which parent node(s) represent a decision in relation to a target-compound complex, based on a plurality of features corresponding to a protein target of the complex and a plurality of features corresponding to a compound of the complex, and leaf nodes classify the target-compound complex as either interacting or non- interacting. The Extra Trees model outputs a probability that target-compound complex is interacting, based on aggregated classifications from each decision tree. Applying the Extra Trees model to a further protein target and compounds produces a probability that each compound will form an interacting complex with the further protein target. The compounds are then ranked based on the respective probabilities, and highest probability compounds are then explored using a docking model.

The present invention relates to a method for searching for a structural gene of glass, including the following steps: determining atomic species for structure search according to the glass system; screening structure on the basis of the first principle to screen out compounds that can be formed by the interaction among each of the atoms; comparing the formation energy and the phonon spectrum of each compound to obtain stable compounds; and constructing a metastable composition diagram of a glass system according to the stable compounds, in metastable composition diagram, a micro-structural unit of a glassy compound near a target glass composition point is the structural gene of glass in the metastable glass composition diagram; designing glass properties based on the characteristics of the structural genes; and realizing the design of high-performance glasses through a hot-melt method.

An IROA Matrix of metabolite compounds is disclosed. Each of whose compounds has a molecular weight of 2000 AMU or less, and is present as first and second isotopomers that are equally present at two predetermined isotopomeric balances, and contain 2 to 10% of a first isotope, and 90 to 98% of a second isotope, respectively. A reagent pair for transforming a natural abundance mass spectral analysis metabolite sample into an IROA sample is also disclosed and comprises two reactively identical reagents that constitute first and second isotopomers containing 2 to 10% of a first isotope, and 90 to 98% of a second isotope, respectively. Each of the reagent pair contains the same reactive group that reacts with and bonds to a functional group of one or more compounds present in a composition of biologically-produced metabolite compounds. Methods of making and using the above and related materials are also disclosed.

A device may receive, by the computer system, a digital chemical structure for each of a plurality of ligand-drug conjugate compounds. A device may calculate by said one or more processors, an aggregation number for each of said plurality of ligand-drug conjugate compounds. A device may rank, by the computer system, at least a portion of said plurality of ligand-drug conjugate compounds based on said aggregation number. A device may identify, by the computer system, a plurality of low aggregation ligand-drug conjugate compounds based on said ranking, wherein said plurality of low aggregation ligand-drug conjugate compounds is a portion of said plurality of ligand-drug conjugate compounds having an aggregation number indicative of a predicted molecular aggregation lower than the predicted molecular aggregation of a remaining ligand-drug conjugate compounds within said plurality of ligand-drug conjugate compounds.

Organic compound represented by the general formula (G1), where in the formula: Q Oxygen or sulfur; A 1 and A 2 each independently of each other a substituted or unsubstituted polycyclic aromatic hydrocarbon; m is an integer from 0 to 4; n is an integer from 1 to 4; and R 1 to R 12 Each independently of one another hydrogen, an alkyl group with 1 to 6 carbon atoms, a substituted or unsubstituted cycloalkyl group with 3 to 7 carbon atoms, or a substituted or unsubstituted aryl group with 6 to 13 carbon atoms.

A method for identifying compounds with threshold activity against a target macromolecule first generates multiple poses for each compound fragment in a plurality of compound fragments against an atomic model of the target macromolecule. This creates a collection of configurations, or a "pose set," for the compound fragments. Each pose is associated with a subset of interaction features drawn from a broader set of such features. Each feature corresponds to a subregion of the target macromolecule's atomic model. Each pose is quantified by application to a physics model. This assigns a score to the interaction features associated with the poses. A binding hypothesis is formed for the macromolecule, using the collection of interaction features and their corresponding scores. From this hypothesis, derived compounds are identified. These derived compounds are tested for their activity against the macromolecule, leading to the identification of those that exhibit the desired threshold activity.

To provide a light-emitting element with a low driving voltage. [Solution] A light-emitting element having an anode, a cathode, and a first layer and a second layer provided between the anode and the cathode, wherein the first layer is a layer containing compound (B) and two or more compounds represented by formula (T-1), and compound (B) is a boron atom, an oxygen atom, a sulfur atom, a selenium atom, sp 3 A compound having a fused heterocyclic skeleton (b) containing at least one selected from the group consisting of carbon atoms and nitrogen atoms in the ring, wherein the second layer is a layer containing a crosslinked compound having a crosslinking group, and of the two or more compounds represented by formula (T-1), at least two compounds contain Ar T2 However, if each is independently a group obtained by removing one or more hydrogen atoms from a pyrimidine, then the at least two compounds are (i) light-emitting elements having a molecular weight difference of 80 or more. TIFF2026053954000076.tif20170

A method of preparing a triterpenoid compound of formula (I):including a step of converting a compound of formula (II) into the compound of formula (I),wherein R1 and R2 independently represent hydrogen or a protecting group selected from the group consisting of C1-C8 alkyl, allyl, C2-C8 alkenyl, C2-C8 alkynyl, (C6-C12)aryl(C1-C8)alkyl, tri(C1-C8)alkylsilyl, di(C1-C8)alkyl(C6-C12)arylsilyl, di(C6-C12)aryl(C1-C8)alkylsilyl ,tri(C6-C12)arylsilyl, —C(O)R7, and —C(O)OR8, and each of which is substituted with from 0 to 4 substituents independently selected from the group consisting of hydroxy, cyano, halo, halo(C1-C6)alkyl, halo(C1-C6)alkyloxy, (C1-C6)alkylthio, C1-C6 alkyl, C2-C6 alkenyl, C2-C6 alkynyl, C3-C7 cycloalkyl and C1-C6 alkoxy, wherein R7 and R8 are independently C1-C8 alkyl or C6-C12 aryl.

Disclosed is a method, and a system that executes such a method, for elucidation of molecular structures from raw liquid chromatography tandem mass spectrometry (LC-MS / MS) data. The method involves obtaining mass spectrum data, comprising MS1 and MS2 data, from the raw LC-MS / MS data. Compound peaks are then detected by denoising and deconvoluting individual compound fingerprints from the MS1 data. A type of charged adduct corresponding to each precursor molecular ion represented in the MS1 data is determined, and MS1 intensities of an isotope distribution signature for each charged adduct are then obtained. MS2 spectra can subsequently be extracted for each compound corresponding to a compound peak, based on each detected compound peak, charged adduct and MS1 intensities. From this information, a molecular structure can be elucidated from the MS2 spectra by comparing the MS2 spectra to a reference library of reference MS2 spectra and corresponding molecular structures.

The present invention relates to a technology for increasing screening efficiency of lead compounds in new drug development. More specifically, the present invention relates to a method for screening a lead compound candidate group, the method comprising the steps of: selecting a plurality of target protein structures on the basis of a molecular dynamics simulation of a target protein; training an artificial intelligence model on the basis of a learning library composed of derivatives of an active substance; and predicting activity of each compound included in an analysis target library composed of novel compounds to be analyzed.

The present invention discloses a method for processing and detecting a sample. The present invention is based on the addition of a phase separator, a purifier and an extractant to respectively realize extraction and oil removal treatment, solves the difficulty of large conflicts in the extraction and oil removal process due to the large difference in the chemical properties of enrofloxacin, malachite green and diazepam, realizes a four-in-one unified sample pretreatment method of chloramphenicol, diazepam, malachite green and enrofloxacin, and the sample is pretreated once. Relative to the sample pretreatment method of a single compound, under the premise of ensuring high sensitivity, the detection time is greatly shortened, and it is subsequently applicable to the on-site rapid large-scale screening test of the colloidal gold method, and the minimum detection limit of each compound is 0.1μg / kg, 0.5μg / kg, 0.5μg / kg and 2μg / kg, respectively, which meets the accuracy and stability requirements of the detection and is convenient for the detection operation of grassroots personnel.

The present invention relates to a compound represented by formula (I) (in the formula, R1 is a C1-4 alkyl group or the like, and A1 and A2 are each independently a group, etc. represented by formula (II), in which R2 and R3 are each independently a hydrogen atom, a C1-4 alkyl group, or the like, and * is a bonded section), a light-emitting material containing said compound, and a light-emitting element containing said light-emitting material.

An information processing apparatus includes a processor, in which the processor is configured to generate a display image in which marks indicating a compound group including a target compound, which is a compound to be subjected to an toxicity evaluation, and a plurality of reference compounds, which are compounds to be compared with the target compound, are mapped onto a chemical space in which a plurality of feature amounts related to a molecular structure of a compound are set as coordinate axes, in which the marks are displayed such that a result of the toxicity evaluation for each of the compounds is distinguishable, and execute control of outputting the generated display image.

The invention belongs to the field of chemical informatization, provides a rare earth compound prediction method based on a pre-training fine-tuning graph neural network, and aims to solve the problem of low prediction efficiency caused by combination explosion and complex properties. According to the main scheme, binary compound combinations of rare earth elements and other elements are generated through permutation and combination, and screening is conducted according to chemical rules and a known compound database to obtain a candidate rare earth compound set; converting each compound in the candidate rare earth compound set into graph structure data comprising node features and edge features, wherein the node features comprise rare earth mark variables used for marking rare earth elements; inputting the graph structure data into a pre-trained fine-tuned graph neural network model to output prediction formation energy and prediction feasibility probability of each candidate rare earth compound; and calculating a comprehensive score of each candidate rare earth compound according to the prediction formation energy and the prediction feasibility probability, and sorting and screening the candidate rare earth compounds according to the comprehensive scores.

A compound of formula (I), a stereoisomer, a pharmaceutically acceptable salt, a solvate and / or hydrate thereof: where R1 is H, XYZ or where L is a leftist; X is selected from the group consisting of C=O, C=S, C=NH, C=N-Me, C=N-OH, C=NO-Me, S=O, SO2 and CH2; Y is selected from the group consisting of O, S, NH, Aryl, Heteroaryl, Selenophenyl, linear or branched C 1-12 -Alkyl, optionally substituted with one or more R 10 , linear or branched C 1-12 -Alkyl ether, optionally substituted with one or more R 10 , linear or branched C 1-12 -Alkylamine, optionally substituted with one or several R 10 , linear or branched C 1-12 -Thioalkyl, optionally substituted with one or more R 10 , linear or branched C 1-12-Alkyl selenoethers, optionally substituted with one or more R 10 , linear or branched C 1-12 -Alkylcarbonyl, optionally substituted with one or more R 10 , OP(=O)(ORa)2, OP(=O)(ORa)(ORb), OP(=O)(ORa)(Ra), OP(=O)(ORa)(Rb), OP(=O)(Ra)2, OP(=O)(Ra)(Rb), P(=O)(ORa)2, P(=O)(ORa)(ORb), P(=O)(ORa)(Ra), P(=O)(ORa)(Rb), P(=O)(Ra)2 and P(=O)(Ra)(Rb), where Ra and Rb each independently of each other C 3-10 -Cycloalkyl and / or linear or branched C 1-12 -Alkyl groups, optionally substituted with one or more R groups 10 , where R 10 selected from the group consisting of halogens, OH, NH2, SH, linear or branched C 1-6 -Perfluoroalkyl, linear or branched C 1-12 -Alkylthiol, linear or branched C 1-12 -Alkyl selenoethers, linear or branched C 1-12 -Alkylselenol, linear or branched C 1-12-Alkylether, linearem oder verzweigtem C 1-6 Alkylcarbonyl und linearem oder verzweigtem C 1-12 -Thioalkyl; Z abwesend oder ausgewählt ist aus der Gruppe bestehend aus H, O-P(=O)(OR a )2, O-P(=O)(OR a )(OR b ), O-P(=O)(OR a )(OR c ), O-P(=O)(OR c )2, O-P(=O)(OR a )(R a ), O-P(=O)(OR a )(R b ), O-P(=O)(OR a )(R c ), O-P(=O)(OR c )(R c ), O-P(=O)(R a )2, O-P(=O)(R c )2, O-P(=O)(R a )(R b ), O-P(=O)(R a )(R c ), P(=O)(OR a )2, P(=O)(OR a )(OR b ), P(=O)(OR c )2, P(=O)(OR a )(OR c ), P(=O)(OR a )(R a ), P(=O)(OR a )(R b ), P(=O)(OR a )(R c ), P(=O)(OR c )(R c ), P(=O)(R a )2, P(=O)(R a )(R b), P(=O)(R c )2, P(=O)(R a )(R c ), Si(R a )2(Ph), Si(R a )(R b )(Ph), Si(R a )2(CH2Ph), Si(R a )(R b )(CH2Ph), Si(R a )2(R d ), Si(R a )(R b )(R d ), Si(R a )2 (CH2R c ), Si(R a )(R b )(CH2R c ), Si(R c )3, Si(CH2R c )3, linear or branched C 1-12 -Alkyl selenoether, B(OR e )2, B(OCH(CH2)2)2, where R a and R b each linear or branched C 1-12 -Alkyl are; R c is C 3-10 -Cycloalkyl; R d is C 3-10 -Cycloalkenyl; R e is linear or branched C 1-6 -Alkyl and / or wherein C 1-12 -Alkyl selenoether is linear or branched; R2 and R6 are each independently selected from the group consisting of H, B(OH)2, B(OR 11)2 and B(OR 11 )(OR 12 ); where R 11 and R 12 Each is selected independently from the group consisting of linear or branched C 1-12 -Alkyl and linear or branched C 1-12 -Alkylcarbonyl; R3 and R7 are each independently selected from the group consisting of alkyl, alkenyl, alkynyl, cycloalkylmethyl, cycloalkyl, cycloalkylalkyl, carbocycle, heterocycle, methylazetidinyl and (1-methylazetidin-3-yl)methyl, where alkyl is linear or branched C 1-4 -Alkyl is optionally substituted with one or more OH and / or halogen atoms; alkenyl is linear or branched C 2-4 -Alkenyl, optionally substituted with one or more halogen atoms; alkynyl is linear or branched C 2-4 -Alkynyl, optionally substituted with one or more halogen atoms, cycloalkyl is C 3-6-Cycloalkyl, optionally substituted with one or more halogen atoms; R4, R5, R8 and R9 are each independently selected from the group consisting of H, C 3-5 -Cycloalkyl, C 1-5 -Alkyl, where the C 1-5 -Alkyl is linear or branched, optionally substituted with one or more halogen atoms or trifluoromethyl groups; or R4 and R5 together form part of a C 3-6 -Carbocycle or one C 3-6 -Heterocycle; or R8 and R9 together form part of a C 3-6 -Carbocycle or one C 3-6 -Heterocycle; provided that if R1 and R2 are both H, R4 and R5 are not both ethyl groups, and R3 is not a methyl group.

The invention discloses a standard compound library MetaTag database and application thereof.43120 compounds are recorded in the MetaTag database, the compounds have Xm-Yn type chemical structural characteristics, X represents an electrophilic substituent, Y represents a nucleophilic substituent, m and n represent the number of X and the number of Y respectively, the character '-' represents that X and Y form a covalent bond, and X and Y are both from endogenous metabolites; each compound is composed of a virtual part and an entity part; in the virtual part, each compound corresponds to a unique entry, and each entry comprises but is not limited to sub-entries such as a chemical information class, a biomedical information class, a related literature or an external database link; in the entity part, each compound can find a molecular entity in a mixed standard series of a MetaTag database, and the molecular entity is used for collecting LC-MS data to confirm the metabolite structure.

Provided are a compound capable of lengthening an absorption wavelength while suppressing a dark current of a photoelectric conversion element, and a composition, a film, a photoelectric conversion element, and a CMOS image sensor using the compound. The compound of the present invention is represented by General Formula (1). In General Formula (1), X1 to X8 are each independently a hydrogen atom, a cyano group, or the like, at least one of X1 to X8 is a cyano group, Y1 to Y4 are each independently a hydrogen atom, an alkyl group, or the like, at least one of Y1 to Y4 is an alkyl group, an alkoxy group, or an ester group, Z1 and Z2 are each independently an oxygen atom or a dicyanomethylene group, and M is a carbon atom, a silicon atom, or a germanium atom, each of which is substituted with an alkyl group or an aryl group.

The application discloses a small molecule attribute prediction model construction method and device, equipment and a storage medium, relates to the computer technical field, and is used for improving the effect and accuracy of predicting drug-target interaction. Including: based on the parameters corresponding to the three-layer GCN network included in the pre-training model, a target model is constructed, and the target model includes multiple parallel two-layer full connection layers; parameter information corresponding to multiple compounds is acquired, and the parameter information corresponding to the multiple compounds is input into the target model in sequence to obtain multiple target results corresponding to each compound; based on the parameter information corresponding to each compound in the multiple compounds and the multiple target results corresponding to each compound, the parameters of the third layer GCN network of the three-layer GCN network included in the target model are adjusted to obtain a small molecule attribute prediction model. The application is applied to the scene of predicting drug-target interaction.

The invention provides a compound chip flip airtight packaging preparation method and a packaged chip, and relates to the technical field of electric vehicles. The method comprises the steps that according to the number of compound chips needing to be packaged, grooves are etched in the top face of a silicon-based adapter plate, silicon-based adapter plate cavities with the number consistent with that of the compound chips needing to be packaged are obtained, and each silicon-based adapter plate cavity comprises a plurality of silicon columns corresponding to chip function points or grounding points of the corresponding compound chips; the periphery of each silicon-based adapter plate cavity and the top end of each silicon column are electroplated with solder; each compound chip is hermetically mounted on the corresponding silicon-based adapter plate cavity in an inverted manner, the back surface of each packaged compound chip is plastically packaged by using a plastic packaging material, and one surface of the compound chip, which is provided with a chip function point or a grounding point, is opposite to the back surface of the compound chip. According to the invention, the size of the packaged chip can be reduced, and the air tightness requirement can be improved at the same time.

The disclosure relates to malonic acid and derivatives thereof of formula (I) below for use as an agent for promoting metallothionein biosynthesis in a patient:X and Y are each independently selected from —O−M+, —OR1, and —NR2R3, M+ is selected from monovalent or polyvalent metal cations, and R1, R2 and R3 are each independently selected from hydrogen and saturated or unsaturated, linear, branched or cyclic hydrocarbon radicals having from 1 to 25 carbon atoms, and one or more carbon atoms are optionally substituted for O or N, R2 and R3 being optionally connected to form a heterocyclic hydrocarbon radical together with the nitrogen atom. The disclosure also relates to a pharmaceutical composition containing a compound of formula (I).

One aspect of the present invention is a system for acquiring information used when determining analysis conditions for operating an LC apparatus, comprising: a first storage unit for saving a first analysis result file containing a first analysis result acquired by subjecting a predetermined sample containing one or a plurality of compounds to LC analysis under a first analysis condition; a second storage unit for saving a second preparative result file containing a second analysis result acquired by subjecting a predetermined sample containing one or a plurality of compounds to LC analysis under a second analysis condition in which a mobile phase flow rate or a sample injection amount is larger than in the first analysis condition; a search unit for searching for the second analysis result associated with the same compound as a compound associated with the first analysis result; an association information creation unit for creating association information associating the first analysis result with the second analysis result for each compound based on a search result; and a display processing unit for displaying the association information.

A layered semiconductor device comprising a mixed ligand compound, the mixed ligand compound comprising: a cyclophosphazene core moiety, a first ligand moiety, and a second ligand moiety. The first ligand moiety and the second ligand moiety are each bonded to the core moiety. A composition comprising a plurality of compounds, each compound thereof comprises a cyclophosphazene core moiety, and at least one ligand moiety bonded to the cyclophosphazene core moiety; the plurality of compounds comprises at least one ligand moiety in common.

The invention discloses a method and device for predicting toxic substances in a mixture, and belongs to the technical field of toxic substance prediction. The method comprises the following steps: acquiring second-level mass spectrum information of a target mixture, the second-level mass spectrum information of the target mixture comprising a fragment information set of each compound in a plurality of compounds contained in the target mixture, and for each compound in the plurality of compounds, determining a fragment tree of the compound based on the fragment information set of the compound; and determining the toxic substances in the target mixture according to the fragment tree of each compound in the plurality of compounds and the toxicity prediction model. According to the method, the toxic substances in the mixture can be quickly predicted by combining the mass spectrum fragment tree and the graph neural network model, and the process does not need manual intervention, so that the accuracy of identifying the toxic substances is improved.

To provide a liquid crystal alignment agent by which a liquid crystal element can be obtained which includes a liquid crystal alignment film having good dynamic characteristics and has good liquid crystal aligning property and AC afterimage characteristics.SOLUTION: The liquid crystal alignment agent contains polymer having a structural unit represented by formula (0) and derived from diamine. In the formula (0), R1 and R2 are each independently halogen atom or monovalent organic group. Ar1 and Ar2 are each independently benzene ring, naphthalene ring, or a group obtained by removing (p+2) hydrogen atoms from biphenyl ring. p and q are each independently an integer of 0 to 4. X1 and X2 are each independently single bond or divalent organic group. Y1 is -CO-CO-, -SO2-, -CO-NR5-*N, or -SO2-NR5-*N. R5 is hydrogen atom or monovalent organic group. "*N" is a bond with nitrogen atom coupled to "-COOZ1". Z1 is monovalent organic group.SELECTED DRAWING: None