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Chemioinformatica

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Chemioinformatica
La chemioinformatica sfrutta metodi computazionali e dati chimici per migliorare la scoperta di farmaci e la progettazione di materiali attraverso tecniche avanzate di modellazione e previsione.

La chemioinformatica integra tecniche computazionali e dati chimici per analizzare, modellare e prevedere proprietà e interazioni molecolari, consentendo un'efficiente scoperta di farmaci, progettazione di materiali e ricerca chimica. Copre lo sviluppo e l'applicazione di algoritmi per la rappresentazione molecolare, la valutazione della similarità, le relazioni quantitative struttura-attività (QSAR), lo screening virtuale e il data mining all'interno di database chimici. Ciò include descrittori molecolari, impronte digitali e teoria dei grafi per facilitare la modellazione basata sulla struttura e sui ligandi, ottimizzando l'identificazione dei lead e la previsione ADMET. La nostra seguente raccolta presenta le più recenti pubblicazioni e brevetti sottoposti a revisione paritaria che promuovono metodologie, strumenti e applicazioni nella chemioinformatica, riflettendo innovazioni all'avanguardia e tendenze emergenti nella chimica computazionale e nell'informatica chimica.

Questa è la nostra ultima selezione di pubblicazioni mondiali e brevetti in inglese sulla Cheminformatica, tra molte riviste scientifiche online, classificate e focalizzate su SMILES, InChI, Descrittore Molecolare, QSAR, Impronta Molecolare, Grafico Chimico, Dock Molecolare, Modello Farmacofonico, ADMET Predict, Screening Virtuale, Similarità Molecolare, Database Chimico, Algoritmo Cheminformatico, Dinamica molecolare, Farmaco basato sul ligando, Farmaco basato sulla struttura, Previsione delle proprietà molecolari, Attività quantitativa della struttura, Spazio chimico, Modello molecolare, Farmaco basato sul frammento, Cheminformatica, Chimica informatica, Previsione della reazione, Allineamento molecolare, Ontologia chimica, Visualizzazione molecolare, Screening ad alto rendimento, Cluster molecolare, Frammento molecolare e Chimica informatica.

Guide wire-driving cassette

Patent published on the 2026-06-11 in WO under Ref WO2026120520 by XCATH INC [US] (Jung Min Ho [kr], Kim Min Yi [kr], Jang Hyung Jun [kr], Na Geun Pyo [kr], Cho Joo Hyun [kr], Yeom In Tak [kr])

Abstract: A guide wire-driving cassette according to the present invention comprises: a pinch module including a protrusion for pinching a guide wire; a cover covering the pinch module; a magnet carrier structure including a magnet; a recess for accommodating the structure; and a sensor for sensing the magnetic field of the magnet. The pinch module can rotate about the longitudinal direction (X) of the guide wire. When the protrusion comes into contact with the magnet carrier structure due to the degree o[...]


Our summary: The guide wire-driving cassette includes a pinch module that can rotate around the guide wire s longitudinal axis. It features a magnet carrier that disengages from a recess when the pinch module rotates. A sensor detects the magnetic field to measure the rotation degree of the pinch module.

guide wire, pinch module, magnetic sensor, rotation

Patent

A method and system for minimising damage in a mill

Patent published on the 2026-06-11 in AU under Ref AU2024278195 by SINO IRON HOLDINGS PTY LTD (Zhang Guoqing, Wang Heng, Yue Qiang, Wu Xian, Zhang Liyao, Yu Yang, Tang Jichen, He Mingzhao, Liao Song, Feng Dingwu)

Abstract: A method and system for minimising damage in a mill Abstract A method for minimising damage in a mill is disclosed, the method comprising: a) determining a rotational position of a mill, the mill including feed material; b) determining a driving value to rotate the mill; and c) comparing the driving value with a predetermined threshold at the rotational position to determine whether the feed material is adhering to a wall of the mill. A method and system for minimising damage in a mill Abstract [...]


Our summary: The method involves determining the mill s rotational position and driving value. It compares the driving value with a threshold to assess feed material adherence. This process aims to reduce damage within the mill.

mill damage minimization, rotational position, driving value, feed material

Patent

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

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

Argomenti trattati: Cheminformatica, metodi computazionali, dati chimici, scoperta di farmaci, progettazione di materiali, tecniche di modellazione, tecniche di predizione, proprietà molecolari, interazioni molecolari, QSAR, screening virtuale, data mining, descrittori molecolari, impronte digitali, teoria dei grafi, modellazione basata sulla struttura, modellazione basata sui ligandi, predizione ADMET ISO 11238, ISO 21727, ISO 25178, ISO 18115 e ISO 21469.

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