72 results about "Molecular property" patented technology

A transdermal delivery system (TDS) for use in treatment of living bodies may be applied as an open (liquid, gel) or closed (patch) article. The TDS is composed of a particular active agent which dictates an associated selection of certain solvents, solvent modifiers, solute modifiers and skin stabilizers with which the medicament forms a true solution that rapidly crosses the skin barrier. The associated selection of the particular solvents, solvent modifiers, solute modifiers and skin stabilizers is based on a balancing of the molecular properties of all the components against the molecular properties of all the components plus the particular active agent. The TDS may also include a source of cellular energy to induce CAMP or cGMP. The TDS improves delivery of active agents having a molecular weight greater than 340 Daltons and increases dosage above 0.25 mg / day for such active agents.

Methods and articles of manufacture for modeling molecular properties using data regarding the partial orderings of compound properties, or by considering measurements of compound properties in terms of partial orderings are disclosed. One embodiment provides for constructing such partial orderings from data that is not already in an ordered form by processing training data to produce a partial ordering of the compounds with respect to a property of interest. Another embodiment of the invention may process the modified training data to construct a model that predicts the property of interest for arbitrary compounds.

Electronic circuits based on molecular transistors, generally used in place of semiconductors. More particularly, the invention relates to a unique method of wiring of a three-terminal molecule (or an aggregate thereof) to serve as an electronic transistor, containing a gate electrode, a source electrode, and a drain electrode. The source electrode and drain electrode are fabricated from one metal and the gate electrode is fabricated from another metal. The usage of molecular properties in this context provides significant advantages over the fabrication methods of the prior art.

Embodiments of the invention provide methods for evaluating the accuracy of a molecular model properties model (or predictions generated using a molecular properties model). The accuracy of a molecular properties model may be evaluated using three general approaches, (i) by using the same data set to both train the model and to estimate the accuracy of the model, (ii) by using distinct data sets to train and subsequently test a model, and (iii) by using multiple models (or sets of predictions).

Method, apparatus, and article of manufacture for modeling the biological effects of a molecule are disclosed. A machine learning application may be configured to process a set of training examples regarding a biological property of interest. Once trained, the machine learning application may be configured to generate a prediction regarding a property of interest for a test molecule. Embodiments of the invention provide a meta-model configured to generate a biological effect prediction for a molecule based on the predictions generated for the test molecule by a plurality of molecular property models.

This invention provides a method and an apparatus for quickly continuously fractionating biomolecules, such as DNAs, proteins and carbohydrates by taking advantage of differential bidirectional transport of biomolecules with varying physico-chemical characteristics, for example size, charge, hydrophobicity, or combinations thereof, through periodic arrays of microfabricated nanofilters. The passage of biomolecules through the nanofilter is a function of both steric and electrostatic interactions between charged macromolecules and charged nanofilter walls, Continuous-flow separation through the devices of this invention are applicable for molecules varying in terms of any molecular properties (e.g., size, charge density or hydrophobicity) that can lead to differential transport across the nanofilters.

Methods for generating molecular formula distributions beyond a predetermined threshold for a petroleum stream are disclosed. An initial molecular formula distribution within a predetermined threshold is obtained for a petroleum stream. A correlation between two or more molecular properties of the initial molecular formula distribution is identified, and the initial molecular formula distribution is extrapolated beyond the predetermined threshold along the correlation. The extrapolated molecular formula is renormalized based on renormalized based on renormalization data obtained from the sample. The renormalized molecular formula distribution can then be blended with the initial molecular formula distribution, reconciled to secondary analytical measurements, and / or used to create a model of composition and / or a molecular composition-based model of a resid upgrading process. Systems for implementing the methods are also disclosed.

The invention discloses a phosphaphenanthrene structure and vinyl containing-hyperbranched polysiloxane and a preparation method thereof. The preparation method comprises the steps of evenly mixing distilled water with vinyl-containing trialkoxysilane, dropwise adding catalyst slowly under the stirring condition, and increasing temperature to 50-60 DEG C, thus obtaining vinyl-containing hyperbranched polysiloxane; and mixing the vinyl-containing hyperbranched polysiloxane with 9,10-dihydro-9-oxa-10-phosphaphenanthrene-10-oxide, adding initiator and alcohol solvent, increasing temperature to 95-100 DEG C, and carrying out purification, filtering, reduced pressure distillation and vacuum drying after reaction is finished, thus obtaining phosphaphenanthrene structure and vinyl containing-hyperbranched polysiloxane. The phosphaphenanthrene structure and vinyl containing-hyperbranched polysiloxane integrates molecular properties of hyperbranched polysiloxane, 9,10-dihydro-9-oxa-10-phosphaphenanthrene-10-oxide and vinyl, thus having wide application prospects on polymer modification aspect. The preparation method adopted has the advantages of wide applicability and simple operation process.

Methods and materials for scintillation assays are disclosed. The scintillation assays rely on differences in general molecular property-based binding interactions, such as charge or hydrophobicity, to localize a radioactive substance near a scintillating material, stimulating scintillation. They are thus described as a direct adsorption scintillation assay (DASA) to distinguish them from the scintillation proximity assay (SPA). The assays are more convenient and inexpensive to implement than SPAs, which rely on specific binding of ligand-receptor pairs, antibody-antigen pairs, or other binding partners which rely on the precise and specific structural complementarity of the partners. The assays can be employed for studying enzymatic reactions, such as those involved in the synthesis of Mur-pentapeptide. The assays are readily adaptable to high throughput screening for use in conjunction with combinatorial libraries of compounds.

The present invention describes separating components in a sample in an ion mobility based spectrometer using at least one matching property of the components other than the molecular properties in conventional ion mobility measurements in noble drift gases to enhance separation and resolution of the sample. Separation based on the matching property is realized by altering the drift media of the IMS. Besides altering drift media, energy level of ions and / or drift media are also controlled during the separation process. This invention describes an ion mobility apparatus wherein an energy source is added to the IMS that provides additional energy to the ions and / or drift media and tuning methods that involve selecting drift media and optimizing the energy level in order to achieve optimal performance.

The reactivity of given metabolites is assessed using selected empirical atomic properties in the potential reaction center. Metabolic reactions are represented as biotransformation rules. These rules are generalized from the patterns in reactions. These patterns are not unique to reactants but are widely distributed among metabolites. Using a metabolite database, potential substructures are identified in the metabolites for a given biotransformation. These substructures are divided into reactants or non-reactants, depending on whether they participate in the biotransformation or not. Each potential substructure is then modeled using descriptors of the topological and electronic properties of atoms in the potential reaction center; molecular properties can also be used. A Support Vector Machine (SVM) or classifier is trained to classify a potential reactant as a true or false reactant using these properties.

The present invention provides a method of standardization of chemical and therapeutic properties and quality of foods and medicines. The present invention provides a method of chromatographic finger printing facilitating correlation of traditional methods used for chemical and therapeutic standardization of medicines and humors in the living things with physico chemical properties of the medicines and their constituents. The method is used for the qualitative and quantitative analysis of the energy involved in the medicines and living things and to understand various bio chemical reactions in living things using an energy system. It provides a rational basis to understand the traditional methods of assessment of chemical and therapeutic qualities of materials used for the said purpose. The present invention also provides the influence, of factors like pH, temperature, viscosity and ionic nature of the media along with atomic and molecular properties indicating the chemical and therapeutic values of the foods and medicines of natural and synthetic nature. The analysis of biological samples like blood indicated the utility of the method for the assessment of clinical pathological conditions of healthy and diseased. This facilitates for a better drug discovery, drug monitoring, drug targeting and drug profiling using different features of 3-D animated energy box created after analyzing the sample by different analysis, separation and detection methods.

Methods for generating molecular formula distributions beyond a predetermined threshold for a petroleum stream are disclosed. An initial molecular formula distribution within a predetermined threshold is obtained for a petroleum stream. A correlation between two or more molecular properties of the initial molecular formula distribution is identified, and the initial molecular formula distribution is extrapolated beyond the predetermined threshold along the correlation. The extrapolated molecular formula is renormalized based on renormalization data obtained from the sample. The renormalized molecular formula distribution can then be blended with the initial molecular formula distribution, reconciled to secondary analytical measurements, and / or used to create a model of composition and / or a molecular composition-based model of a resid upgrading process. Systems for implementing the methods are also disclosed.