423 results about "Drug compound" patented technology

A computer implemented method may collect a set of known drug compounds from a database, and create augmented datasets with labeled and unlabeled chemical data and biological data. A computer implemented method may train a neural network using the expanded training set to generate a prediction score of bioactivity of candidate drug compounds towards the biological target, wherein the contribution of the second plurality of unlabeled samples in training the neural network is scaled by a parameter. A computer implemented method may output one or more refined neural network models capable of generating candidate drug compounds with predicted activity. A computer implemented method may generate a candidate drug compound by inputting a candidate drug compound with chemical data into the trained neural network model.

The invention provides compounds of formulae (I), or pharmaceutically acceptable salts and pharmaceutical compositions thereof, which are useful as protein kinase inhibitors; as well as methods for using such compounds to treat, ameliorate or prevent a condition associated with abnormal or deregulated kinase activity. In some embodiments, the invention provides methods for using such compounds to treat, ameliorate or prevent diseases or disorders that involve abnormal activation of c-kit or c-kit, CSF1R, and PDGFR (PDGFRα, PDGFRβ) kinases.

Compounds useful as biologically active compounds with or without fluorescent or colored dyes are disclosed. In some embodiments, the compounds have the following structure (I): (I) or a stereoisomer, tautomer or salt thereof, wherein R1, R2, R3, R4, R5, R6, R7, L1, L2, L3, L4, L5, L6, L7, L8, L9, L10, L11, M1, M2, M3, l, m, n, p, and q are as defined herein. Additional compound, methods of preparation, pharmaceutical compositions, and methods of treatment related to compounds of Structure (I) are also provided.

The invention provides a liposome preparation and a preparation method thereof, the liposome preparation comprises an ion pairing agent, phospholipid or a derivative thereof, sterol, a lipid molecule derivative and a drug compound, the ion pairing agent comprises at least one of a compound (I) and a compound (II), and the compound (II) comprises at least one of a compound (III) and a compound (III). Structures in the compound (I) and the compound (II) contain a plurality of functional groups (such as amide, carbonyl, thioether and the like), so that abundant binding sites are provided for drug molecules, and the compound (I) and the compound (II) can interact with different types of drug compounds (such as fat-soluble and water-soluble drugs); the liposome preparation is allowed to be combined with various drug molecules through hydrogen bonds, hydrophobic interaction or electrostatic interaction, and the liposome preparation adapts to physicochemical properties of different drugs. The compound (I) and the compound (II) further comprise different hydrophobic groups (such as alkyl chains) and hydrophilic groups (such as sulfonic acid, carboxylic acid and the like), so that the liposome preparation has the amphiphilic characteristic, not only can encapsulate hydrophobic drugs, but also can encapsulate hydrophilic drugs, and the variety and range of encapsulated drugs are improved.

Compounds useful as biologically active compounds are disclosed. The compounds have the following structure (I) or a stereoisomer, tautomer or salt thereof, wherein R1, R2, R3, L, L1, L2, L3, L4, L5, L6, M, m, and p are as defined herein. Methods associated with preparation and use of such compounds is also provided.

A computer implemented method may collect a set of known drug compounds from a database, and create augmented datasets with labeled and unlabeled chemical data and biological data. A computer implemented method may train a neural network using the expanded training set to generate a prediction score of bioactivity of candidate drug compounds towards the biological target, wherein the contribution of the second plurality of unlabeled samples in training the neural network is scaled by a parameter. A computer implemented method may output one or more refined neural network models capable of generating candidate drug compounds with predicted activity. A computer implemented method may generate a candidate drug compound by inputting a candidate drug compound with chemical data into the trained neural network model.

The invention provides a whole-process targeting polypeptide, a drug compound thereof, a drug delivery system and application of the whole-process targeting polypeptide. The whole-process targeting polypeptide comprises pHA and VAP which are covalently connected through a bridging structure; the VAP is LVAP, a reverse sequence polypeptide of the LVAP, DVAP or SVAP; wherein the amino acid sequence of the LVAP is as shown in SEQ ID NO: 1; the SVAP is a D-configuration polypeptide of the LVAP; the DVAP is a D-configuration polypeptide of the LVAP inverted sequence polypeptide; the bridging structure is amino-monoethylene glycol-carboxylic acid or a derivative thereof. The whole-process targeting polypeptide not only can cross a blood-brain barrier, target tumor neovascularization, cross a blood-tumor barrier, target tumor mimicry vessels, tumor cells and stem cells thereof, but also has better tumor cell affinity, anti-tumor treatment and in-vivo safety effects. Meanwhile, the drug compound or the drug delivery system has a synergistic effect after being combined with a chemotherapeutic drug, and the anti-tumor drug effect can be remarkably improved.

The invention discloses a small molecule drug dynamic analysis system based on a spiking neural network, and relates to the field of drug analysis, and the system comprises a management module which is used for controlling the editing and sending of control instructions of all function modules and units; the data collection module is used for collecting known drug compound structure data and corresponding in-vivo performance data; the model construction module is used for constructing a pulse graph neural network model architecture, and taking the drug compound structure data collected by the data collection module and the corresponding in-vivo performance data as training samples for training; the pulse calculation of the biological neural network can better simulate the characteristics of a biological system and the dynamic process of the biological system, so that the prediction precision of complex drug molecule behaviors is improved, training is performed on input data distribution through dynamic adjustment, the pulse graph neural network has higher generalization ability, error sources are captured, and the prediction precision is improved. Model structures and parameters are continuously adjusted from model identification output, and dynamic optimization is achieved.

A method is disclosed for using an artificial intelligence engine to generate candidate drug compounds, wherein the method comprises: generating candidate drug compounds comprising sequences via a creator module of the artificial intelligence engine. The method includes generating, via a descriptor module, a respective description for each of the candidate drug compounds at nodes in a knowledge graph, wherein the knowledge graph comprises a multi-dimensional representation of the candidate drug compounds and the respective description comprises drug compound structural information, drug compound activity information, and drug compound semantic information. The method includes determining a shape of the multi-dimensional representation of the candidate drug compounds; determining, based on the shape, a slice configured to be obtained from the representation; determining, using a decoder, which dimensions are included in the slice; and based on the dimensions, determining an effectiveness of a biomedical feature of the slice.

The present invention provides a method and system for fabricating complex human tissues by integrating bio-electrospraying, cell electrospinning merged with 3D multi material microfluidic bioprinting, and future additions of magnetic and acoustic levitation technologies. The fabricated tissues serve as an alternative to animal testing in drug discovery processes, aiding in the prediction of human physiological responses to various drug compounds.

The invention relates to pharmaceutical compounds and pharmaceutical compositions comprising said compounds, to processes for the preparation of said compounds and to the use of said compounds as inhibitors of the SMARCA2 protein and to their use in the treatment of SMARCA4 deficient cancers, e.g., SMARCA4 deficient non-small cell lung cancer (NSCLC).

The invention provides compounds of formulae (I), or pharmaceutically acceptable salts and pharmaceutical compositions thereof, which are useful as protein kinase inhibitors; as well as methods for using such compounds to treat, ameliorate or prevent a condition associated with abnormal or deregulated kinase activity. In some embodiments, the invention provides methods for using such compounds to treat, ameliorate or prevent diseases or disorders that involve abnormal activation of c-kit or c-kit, CSF1R, and PDGFR (PDGFRα, PDGFRβ) kinases.

The present invention relates to antibodies or antibody fragments that bind to human and non-human primate transferrin receptors. The antibodies described herein can be used as agents to deliver pharmaceutical compounds into or through cells during receptor-mediated endocytosis and / or transendocytosis processes. As transferrin receptors are also present in the blood brain barrier endothelial cells, one aspect of the invention provides means and methods to increase delivery of pharmaceutical compounds to the central nervous system.

An implantable device for delivery of a macromolecular drug compound is provided. The device comprises a core having an outer surface and a membrane layer positioned adjacent to the outer surface of the core. The core comprises a core polymer matrix within which is dispersed a drug compound having a molecular weight of about 5 kDa or more, the polymer matrix containing a hydrophobic polymer. The membrane polymer matrix includes from about 70 wt. % to about 99 wt. % of an ethylene vinyl acetate copolymer.

The present invention relates to pharmaceutical compound, and formulations comprising the compound, wherein the compound has a structure according to formula I or II: The compound and formulations are suitable for use as a medicament in the prevention or treatment of a disease or a disorder characterized by pericyte dysfunction, detachment and / or loss, in a therapeutic treatment for blood vessel stabilization, in a treatment of promoting, restoring or preserving pericyte attachment to blood vessels, and / or in a treatment of a vascular-associated disease in a patient.

The invention relates to pharmaceutical compounds and pharmaceutical compositions comprising said compounds, to processes for the preparation of said compounds and to the use of said compounds as inhibitors of the SMARCA2 protein and to their use in the treatment of SMARCA4 deficient cancers, e.g., SMARCA4 deficient non-small cell lung cancer (NSCLC).

The present disclosure relates to computer-implemented methods and systems for identifying biosynthetic gene clusters (BGCs) that encode pathways for the production of secondary metabolites. Secondary metabolites that target genes or gene products that are homologous to, e.g., human genes or gene products may have utility as potential drug compounds.

The present disclosure provides methods, pharmaceutical compositions, and kits for treating cancer in patients in need thereof. The methods comprise administering to a patient in need a STING (stimulator of interferon genes) agonist, such as Compound No. 14, or a pharmaceutically acceptable salt thereof, in combination with one or more checkpoint inhibitors. Suitable checkpoint inhibitors include anti-PD-1 antibodies, anti-PD-L1 antibodies and anti-CTLA-4 antibodies. Also provided are medicaments for use in treating cancer. Compound No. 14 has the structure:

A packaged, sealed container system for stable storage of a formulation of an oxygen-sensitive pharmaceutical compound, the packaged, sealed container system comprising a primary container including therein a formulation of an oxygen-sensitive pharmaceutical compound, a secondary outer container comprising a first flexible sheet layer, an opposing second flexible sheet layer, and a seal disposed along a common peripheral edge of the first and second flexible sheet layers, such that the primary container is disposed between and enclosed by the first and second flexible sheet layers of the secondary outer container. An oxygen scavenger is also disposed between and enclosed by the first and second flexible sheet layers of the secondary outer container. The oxygen scavenger is in fluid communication with the contents of the primary container.

The invention belongs to the technical field of computer biology, and relates to a lightweight drug-target interaction prediction method based on double pre-training language models. Downloading a protein information data set of required drug compounds and drug action targets from a public database; sending the protein sequence into an encoder to obtain a generated vector; the method comprises the following steps: labeling a compound sequence of a drug by using a tokenizer, pre-defining a corresponding relation between a compound sequence label and an integer, then converting into an integer value, and inputting the integer value into an encoder to generate a vector; splicing the class tokens to obtain a drug target pair, and feeding the drug target pair into an interaction head; and calculating an interaction probability between the two. According to the method, the drug pre-training language model and the protein pre-training language model are introduced at the same time, deep semantic coding is performed on the SMILES sequence and the amino acid sequence, molecular structure characteristics and protein sequence characteristics can be comprehensively captured, and the expression ability is remarkably enhanced.

A bispecific antibody simultaneously targeting two different epitopes or targets is coupled with a camptothecin drug to form a bispecific antibody-toxin conjugate that is stable in treatment and excellent in uniformity, and a drug-to-antibody ratio (DAR) thereof is 6.0-8.0. The antibody-toxin conjugate has a structure as represented by general formula (I), wherein Ab represents the bispecific antibody simultaneously targeting two different epitopes or targets, which is coupled with a linker-camptothecin drug. In addition, the present invention further relates to a preparation and purification method for the antibody-toxin conjugate, and an application thereof in tumor treatment. Furthermore, the present invention further relates to a linker-drug compound capable of being coupled with Ab to form the antibody-toxin conjugate.

A bispecific antibody simultaneously targeting two different epitopes or targets is coupled with a camptothecin drug to form a bispecific antibody-toxin conjugate that is stable in treatment and excellent in uniformity, and a drug-to-antibody ratio (DAR) thereof is 6.0-8.0. The antibody-toxin conjugate has a structure as represented by general formula (I), wherein Ab represents the bispecific antibody simultaneously targeting two different epitopes or targets, which is coupled with a linker-camptothecin drug. In addition, the present invention further relates to a preparation and purification method for the antibody-toxin conjugate, and an application thereof in tumor treatment. Furthermore, the present invention further relates to a linker-drug compound capable of being coupled with Ab to form the antibody-toxin conjugate.

The invention relates to the technical field of microorganisms, and particularly discloses bacillus deserticola for resisting tobacco target leaf spot, a bacterial drug compound and application of the bacillus deserticola and the bacterial drug compound. The bacillus deserticola is bacillus deserticola 127-2 and is preserved in the China General Microbiological Culture Collection Center on April 1, 2025, the address is Institute of Microbiology, Chinese Academy of Sciences, No.3, No.1 Yard, West Beichen Road, Chaoyang District, Beijing, the preservation number is CGMCC No.34058, and the bacillus deserticola is classified and named as Bacillus inaquorum; the in-vessel inhibition rate of the strain 127-2 to tobacco target leaf spot caused by rhizoctonia solani is 87.5%, the in-vivo inhibition activity also reaches 50% or above, the in-vivo inhibition activity of the strain 127-2 to tobacco target leaf spot caused by compounding of the strain 127-2 and pyraclostrobin reaches 98% or above, and the purposes of drug reduction, persistent effect and efficient prevention and control of rhizoctonia solani can be effectively achieved through the synergistic effect of bacteria and drugs.

The invention provides a complex comprising Zn2+ and a compound of formula (I): or a deuterated analog thereof, or an ion or poly-ion thereof, or a salt thereof that is useful for treating cancer, as well as compositions and kits comprising such complexes.

The invention discloses a small molecular twin drug compound with a synergistic analgesic effect and a pharmaceutical composition, a preparation method and application thereof. The twin drug molecule is formed by connecting a drug A and a drug B through a covalent bond, the drug A is nefopam, and the drug B is gamma-aminobutyric acid (GABA) and analogues thereof and comprises gabapentin, pregabalin, GABA, melogabalin and crigabalin. The analgesic effect of the composition is superior to that of combined administration and single administration, and the composition can obviously improve various acute and chronic inflammation pains and can relieve paclitaxel-induced peripheral neuralgia; the anti-inflammatory activity is higher than that of combined use and single drug, so that the compound has the potential of treating pain, inflammation and inflammatory pain related diseases; the interaction among the medicines can be effectively reduced, and the medication compliance of a patient is improved.

The invention provides a complex comprising Zn2+ and a compound of formula (I): or a deuterated analog thereof, or an ion or poly-ion thereof, or a salt thereof that is useful for treating cancer, as well as compositions and kits comprising such complexes.

The present invention concerns ternary co-amorphous forms including a drug compound, a nutraceutical, or a dietary supplement in combination with a protein and a water-soluble polymer. Co-amorphous forms are a combination of three or more components that form a homogeneous amorphous system where the components are intimately mixed on the molecular level. The ternary co-amorphous forms of the invention provide increased solubility and dissolution rate of drug compounds, nutraceuticals, and dietary supplements. This in turn increases the bioavailability of these compounds.

Described herein are pharmaceutical compounds and compositions and methods of making thereof. Methods of synthesis for the compounds are described herein. The compounds or compositions described herein may exhibit aromatase inhibition activity or estrogen receptor activity. The compounds and compositions described herein may be useful in the treatment of a condition in a subject.

The invention relates to an RGD (arginine-glycine-aspartic acid) peptide modified mercaptododeborane derivative and a synthesis method, the derivative utilizes RGD peptide to perform chemical coupling modification on mercaptododeborane anion salt (BSH), and the BSH and the RGD peptide are connected through a hydrophilic intermediate connector with a double bond at one end and carboxyl at the other end. A hydrophilic chain is selectively introduced to serve as an intermediate connector, a series of compounds are synthesized through a convenient and efficient sulfydryl-alkene click reaction and an amino-carboxyl amidation condensation reaction and are purified, various cationic BSH salts and RGD peptide are connected, and targeted modification of the RGD peptide on an existing boron carrying agent BSH is achieved. The derivative obtained by the invention is not reported before, has the potential to improve the tumor targeting ability of the existing boron carrying agent, and is expected to be used as a drug compound for BNCT treatment.