Product Design, Manufacturing & Innovation Resources

最新の出版物とケモインフォマティクスに関する特許

Cheminformatics

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Cheminformatics
ケモインフォマティクスは、計算手法と化学データを活用し、高度なモデリングおよび予測技術を通じて創薬と材料設計を強化する。

ケモインフォマティクスは、計算技術と化学データを統合して分子特性と相互作用を分析、モデル化、予測することで、効率的な創薬、材料設計、化学研究を可能にします。分子表現、類似性評価、定量的構造活性相関(QSAR)、仮想スクリーニング、化学データベース内のデータマイニングのためのアルゴリズムの開発と応用を網羅しています。これには、構造ベースおよびリガンドベースのモデリングを促進し、リード化合物の同定とADMET予測を最適化するための分子記述子、フィンガープリント、グラフ理論が含まれます。本稿では、ケモインフォマティクスの手法、ツール、応用を進歩させる最新の査読済み論文と特許をまとめ、計算化学とケモインフォマティクスの最先端のイノベーションと新たなトレンドを紹介します。

これは、多くの科学オンラインジャーナルの中から、SMILES、InChI、分子記述子、QSAR、分子フィンガープリント、化学グラフ、分子ドック、薬理活性モデル、ADMET予測、仮想スクリーニング、分子類似性、化学データベース、化学情報アルゴリズム、分子動力学、リガンドベース医薬品、構造ベース医薬品、分子特性予測、定量的構造活性相関、化学空間、分子モデル、フラグメントベース医薬品、化学情報学、化学情報学、反応予測、分子アライメント、化学オントロジー、分子可視化、ハイスループットスクリーニング、分子クラスター、分子フラグメント、化学情報学に分類され、焦点を絞った、英語のケモインフォマティクスに関する世界中の出版物と特許の最新のセレクションです。

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

取り上げるトピック: ケモインフォマティクス、計算手法、化学データ、創薬、材料設計、モデリング技術、予測技術、分子特性、分子間相互作用、QSAR、仮想スクリーニング、データマイニング、分子記述子、フィンガープリント、グラフ理論、構造ベースモデリング、リガンドベースモデリング、ADMET予測、ISO 11238、ISO 21727、ISO 25178、ISO 18115、およびISO 21469。

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