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Chemoinformatik

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Chemoinformatik
Die Chemoinformatik nutzt computergestützte Methoden und chemische Daten, um die Wirkstoffforschung und das Materialdesign durch fortschrittliche Modellierungs- und Vorhersagetechniken zu verbessern.

Die Chemoinformatik integriert computergestützte Verfahren und chemische Daten zur Analyse, Modellierung und Vorhersage molekularer Eigenschaften und Wechselwirkungen. Dies ermöglicht eine effiziente Wirkstoffentwicklung, Materialentwicklung und chemische Forschung. Die Chemoinformatik umfasst die Entwicklung und Anwendung von Algorithmen zur Moleküldarstellung, Ähnlichkeitsbewertung, quantitativen Struktur-Wirkungs-Beziehungen (QSAR), virtuellem Screening und Data-Mining in chemischen Datenbanken. Dazu gehören Moleküldeskriptoren, Fingerprints und Graphentheorie zur Unterstützung struktur- und ligandbasierter Modellierung, Optimierung der Leitstrukturidentifizierung und ADMET-Vorhersage. Die folgende Zusammenstellung präsentiert die neuesten peer-reviewten Publikationen und Patente, die Methoden, Werkzeuge und Anwendungen der Chemoinformatik voranbringen und innovative Ansätze sowie neue Trends in der Computerchemie und chemischen Informatik widerspiegeln.

Dies ist unsere neueste Auswahl an weltweiten Veröffentlichungen und Patenten in englischer Sprache zum Thema Cheminformatik, aus vielen wissenschaftlichen Online-Zeitschriften, klassifiziert und konzentriert auf SMILES, InChI, Molecular Descriptor, QSAR, Molecular Fingerprint, Chemical Graph, Molecular Dock, Pharmacophore Model, ADMET Predict, Virtual Screening, Molecular Similarit, Chemical Database, Cheminformatics Algorithm, Molekulare Dynamik, Ligandenbasiertes Arzneimittel, Strukturbasiertes Arzneimittel, Vorhersage molekularer Eigenschaften, Quantitative Strukturaktivität, Chemischer Raum, Molekulares Modell, Fragmentbasiertes Arzneimittel, Cheminformatik, Chem informatic, Reaktionsvorhersage, Molekulare Ausrichtung, Chemische Ontologie, Molekulare Visualisierung, Hochdurchsatz-Screening, Molekularer Cluster, Molekulares Fragmentat und Chemische Informatik.

Pinching control of peristaltic pumps

Patent published on the 2026-05-07 in WO under Ref WO2026096197 by FELICIANO RAFAEL [US] (Feliciano Rafael [us], Charraud Gregoire [us], Hong Juwan [us])

Abstract: A method of prolonging the life of a peristaltic pump, including setting a timer for a predetermined rest time after the peristaltic pump is used, transmitting a micro pulse to a motor of the peristaltic pump after the predetermined rest time has elapsed, and shifting a motor roller from an initial position to a second position so that a pinch point of a tube of the peristaltic pump is formed in the second position. Further, a non-transitory computer readable storage medium storing instructions [...]


Our summary: The method extends the lifespan of peristaltic pumps by implementing a timer for rest periods. It involves sending a micro pulse to the pump s motor after the rest time. Additionally, the motor roller is shifted to create a new pinch point in the tube.

Peristaltic pump, Pinching control, Micro pulse, Timer mechanism

Patent

Multi-bait rig

Patent published on the 2026-05-07 in US under Ref US20260123616 by PURE FISHING INC [US] (Peterson Kyle Jacob [us], Kimbrough Jordan [us])

Abstract: [0000] The present disclosure is directed to a rig for attaching one or more lures to a fishing line. The rig may include a rig body having a main channel configured to receive a portion of the fishing line and at least one leader channel configured to receive at least a portion of at least one leader. The at least one leader may be designed to retain the one or more lures. The rig may also include an insert configured to be at least partially received within the main channel and designed to res[...]


Our summary: The disclosure describes a rig for attaching multiple lures to a fishing line. It features a main channel for the fishing line and a leader channel for retaining lures. An insert within the main channel restricts movement and applies a pinching force to the fishing line.

multi-bait rig, fishing line, rig body, leader channel

Patent

Skin model for synchronizing studies of permeation and membrane interactions

Patent published on the 2026-05-06 in EP under Ref EP4737559 by FUND ENSINO E CULTURA FERNANDO PESSOA [PT] (Barbosa Fernandes Eduarda [pt], DionÍsio LÚcio Marlene Susana [pt], Fernandes Cardoso Vanessa [pt], Lanceros-mendez Senentxu [pt], Martins Lopes Carla [pt])

Abstract: The present disclosure relates to an artificial skin model that mimics the intercellular lipid matrix of the stratum corneum in healthy or injured skin, including the short and long lamellar periodicity phases that are thought to be essential to the barrier function of the skin. In particular, the present disclosure relates to simple and cost-effective methods and processes for high throughput screening (HTS) of skin permeation assays and membrane interaction studies, particularly useful in the [...]


Our summary: This disclosure presents an artificial skin model that replicates the lipid matrix of the stratum corneum. It enables cost-effective high throughput screening of skin permeation and membrane interactions. The model is applicable in evaluating topical formulations and transdermal delivery systems.

artificial skin, permeation assays, membrane interactions, high throughput screening

Patent

Prediction of protein structure ensembles

Patent published on the 2026-05-06 in EP under Ref EP4738367 by MICROSOFT TECHNOLOGY LICENSING LLC [US] (Foong Yue Kwang [us], Jimenez Luna Jose Salvador [us], Clegg Sarah [us], Abdin Osama [us], Gastegger Michael [us], Xie Yu [us], Hempel Tim [us], Satorras Victor GarcÍa [us], Veeling Bastiaan Sjouke [us], Noe Frank [us], Schneuing Arne [us], Yang Soojung )

Abstract: [0001] A computing system for predicting protein structure ensembles includes processing circuitry configured to, in a first training phase, ingest a synthetic dataset of protein sequences, perform structure-based clustering on the synthetic dataset to produce clusters of protein structures, filter the clusters of protein structures, and train a diffusion model on training pairs. In a second training phase, the processing circuitry receives a predicted protein structure for an input training pro[...]


Our summary: A computing system predicts protein structure ensembles through a multi-phase training process. It utilizes structure-based clustering on synthetic datasets and trains a diffusion model. The system refines predictions by comparing them with molecular dynamics simulations and actual property values.

protein structure prediction, diffusion model, molecular dynamics, structure-based clustering

Patent

Door latch apparatus for vehicle

Patent published on the 2026-04-23 in US under Ref US20260110197 by PHA CO LTD [KR] (Kim Dong Hyeon [kr], Spurr Nigel [gb])

Abstract: The present invention relates to a door latch apparatus for a vehicle, and there is provided a door latch apparatus for a vehicle, which includes a base, a driving unit provided on the base, a latch unit provided on the base to control opening or closing of a door, a sector gear unit rotated by the driving unit, an opening operation unit configured to open the latch unit by rotation of the sector gear unit in one direction, a cinching operation unit configured to switch the latch unit to a compl[...]


Our summary: The invention describes a door latch apparatus for vehicles that includes a base, driving unit, and latch unit. It features a sector gear unit for controlling the opening and cinching operations of the latch. Additionally, a control part detects the positions of the operation units to identify malfunctions.

door latch, vehicle, driving unit, control part

Patent

Sheet-based fluidic diodes for embedded fluidic circuitry in soft devices

Patent published on the 2026-04-16 in US under Ref US20260104065 by UNIV RICE WILLIAM M [US] (Preston Daniel J [us], Vo Vi T [us], Rajappan Anoop [us], Jumet Barclay [us], Bell Marquise D [us], Urbina Sofia [us])

Abstract: [0000] An apparatus and system are disclosed. The apparatus includes a first deformable conduit, including a passive self-pinching fluidic channel having an unsealed free first end and a first connecting port at a second end of the first deformable conduit, and a second deformable conduit, comprising an inflatable fluidic channel with a sealing first end, configured to enclose at least a portion of the passive self-pinching fluidic channel and to form a seal between an inner surface of the infla[...]


Our summary: The apparatus features a passive self-pinching fluidic channel within a deformable conduit. An inflatable fluidic channel encloses part of this channel to form a seal. The system operates with fluids at different pressures in the two conduits.

fluidic diodes, soft devices, deformable conduits, fluidic circuitry

Patent

ReaxFF molecular dynamics investigation of co-combustion between Zhundong coal and lignin

Published on 2026-02-25 by @OXFORD

Abstract: AbstractCo-combustion of coal and biomass offers a promising solution to reduce fossil fuel dependency. This study employs reactive force-field molecular dynamics (ReaxFF MD) to investigate the microscopic effects of temperature and mixing ratio on Zhundong coal–lignin co-combustion. Elevated temperatures significantly enhance the conversion from large molecules to smaller gaseous products (CO2, H2O), suppressing tar formation. Higher coal ratios (3:1, 2:1) favor reduced tar yield and increase[...]


Our summary: This study uses ReaxFF molecular dynamics to analyze the co-combustion of Zhundong coal and lignin. Elevated temperatures and higher coal ratios improve gaseous product yields while reducing tar formation. Reaction pathways indicate distinct contributions from coal oxidation, lignin pyrolysis, and the behavior of nitrogen and sulfur during combustion.

ReaxFF, molecular dynamics, co-combustion, Zhundong coal

Publication

Combustion Characteristics, Kinetics, and Molecular Dynamics Insights of Rice Husk Biomass Under Oxy-Fuel Conditions

Published on 2026-02-02 by Dandan Li, Qing Wang, Yufeng Pei, Yuqi Wang, Xiuyan Zhang, Chang Yu, Hongpeng Zhao, Shuang Wu, Da Cui @MDPI

Abstract: Rice husk biomass was investigated under O2/CO2 oxy-fuel conditions using Thermogravimetric analysis (TG)-derivative thermogravimetry (DTG)-mass spectrometry (MS) experiments, iso-conversional kinetic analysis, and ReaxFF reactive molecular dynamics simulations. Oxy-fuel combustion significantly enhanced combustion performance compared with air combustion. At 10 &amp;deg;C&amp;middot;min&amp;minus;1, the ignition and burnout temperatures decreased to 235 &amp;deg;C and 435 &a[...]


Our summary: The study investigates the combustion characteristics of rice husk biomass under oxy-fuel conditions using thermogravimetric analysis and molecular dynamics simulations. Results indicate enhanced combustion performance, with reduced ignition and burnout temperatures and increased mass loss rates. Kinetic analysis shows high activation energies and a transition in control mechanisms, providing insights for optimizing CO2 capture applications.

Oxy-fuel combustion, Rice husk biomass, Kinetic analysis, Molecular dynamics

Publication

Behandelte Themen: Cheminformatik, Berechnungsmethoden, chemische Daten, Arzneimittelentdeckung, Materialdesign, Modellierungstechniken, Vorhersagetechniken, molekulare Eigenschaften, molekulare Wechselwirkungen, QSAR, virtuelles Screening, Data Mining, molekulare Deskriptoren, Fingerprints, Graphentheorie, strukturbasierte Modellierung, ligandenbasierte Modellierung, ADMET-Vorhersage ISO 11238, ISO 21727, ISO 25178, ISO 18115 und ISO 21469.

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