7 results about "In silico" patented technology

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.

The invention relates to a computer-implemented method performed by one or more data processing apparatus for assessing a biological feature of a biological macromolecule, preferably a protein molecule, by providing an electrostatic data based in silico representation of the biological macromolecule. The biological feature may be, without limitation, multiple function-related states of the macromolecule, differences in the conformation, e.g. in the secondary structure, patterns based on primary structure, folded nature of the protein including, among others, π-π relationships and relationship between the genetic code and the electrostatic state of the environment of the encoded amino acid(s). The invention can be used among others in the field of drug research, medical diagnosis, genetic engineering and macromolecular modeling.

A method for optimizing at least one process parameter of a separation process for at least one target substance from at least one impurity using a chromatography system, comprising the steps of: a) providing a set of preliminary system-specific parameters suitable for describing the concentration transport of at least one target substance and at least one impurity in a preliminary chromatography system using a system-specific transport model, wherein the preliminary chromatography system does not include any chromatography column but includes a column shortcut; b) providing a set of preliminary column-specific parameters suitable for describing the concentration transport of at least one target substance and at least one impurity in only a preliminary chromatography column containing a preliminary chromatography matrix using a column-specific transport model; c) using an sorption model, the set of preliminary system-specific parameters, and the set of preliminary column-specific parameters to optimize at least one process parameter of the separation of at least one target substance into or from a preliminary chromatography matrix contained in a preliminary chromatography column. A step of determining a set of sorption-specific parameters suitable for describing the adsorption and / or desorption of one target substance and at least one impurity, wherein the preliminary chromatography system includes the preliminary chromatography column of step b) instead of the column shortcut of step a), d) a set of system-specific parameters suitable for describing the concentration transport of at least one target substance and at least one impurity in the chromatography system using a system-specific transport model, wherein the chromatography system does not include any chromatography column but includes a column shortcut, e) a set of column-specific parameters suitable for describing the concentration transport of at least one target substance and at least one impurity in chromatography columns including a chromatography matrix using a column-specific transport model, f) the following parameters: using the set of system-specific parameters of step d), the set of column-specific parameters of step e), and the set of sorption-specific parameters of step c),A step for optimizing at least one process parameter in silico, wherein the chromatography system includes a step of step e) with a chromatography column instead of a column shortcut in step d), and the sum of the volume of the chromatography system without any chromatography column and the volume of the chromatography column is different from the sum of the volume of the spare chromatography system without any chromatography column and the volume of the spare chromatography column.

The method involves computationally modeling a placenta by simulating physical placenta models with computational in silico models. The simulated data is compared with actual data from the physical models, and the simulation is iterated until a match is achieved. The method may also include calibrating diffusion parameters for testing substances, and configuring the models for analyzing instances of fluid-induced shear and substance transport. The simulated data may be used to obtain maternal-fetal pharmacokinetic in silico placenta models, and the method may be used to obtain predictions for time-dependent concentrations of molecules in fetal circulation. The computational models may consider instances of fluid-diffusive transport and carrier-mediated transport in calculations and determinations of transport characteristics and values of different testing substances.

This technology provides highly accurate in silico estimation techniques to streamline screening during the research phase, achieving cost reductions and shorter R&D cycles, while simultaneously offering processes, methods, systems, and non-temporary recording media that contribute to replacing animal experiments. [Solution] The method involves a computer constructing three-dimensional structural data of a human protoporphyrinogen oxidase (human PPO) active site domain, which includes a candidate human PPO inhibitor compound, the coenzyme oxidized FAD, and one or more amino acid residues constituting the active site of human PPO. The computer then calculates the distribution shape pattern of the lowest unoccupied orbital (LUMO) of the entire human PPO active site domain, classifies it into predetermined patterns, and uses the LUMO distribution shape pattern as a novel molecular descriptor to estimate the presence or degree of human PPO inhibitory activity of the candidate compound using machine learning.

A method for screening and preparing antioxidant peptides from mare's milk whey protein and uses thereof. Potential antioxidant polypeptides are screened based on in silico enzymolysis and computer-based prediction, followed by molecular docking with the keap1 protein. The feasibility of obtaining antioxidant peptides is then validated by simulating gastrointestinal digestion using pepsin, trypsin, and chymotrypsin. Subsequently, high-purity antioxidant peptides are chemically synthesized and subjected to in vitro chemical antioxidant activity assays.

Provided herein are recombinant polyclonal proteins (RPPs) generated, at least in part, by in silico and / or machine-learning based methods. Also provided are methods of using the RPPs.