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Neueste Veröffentlichungen & Patente zur Cheminformatik

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.

Cheminformatics integrates computational techniques and chemical data to analyze, model, and predict molecular properties and interactions, enabling efficient drug discovery, materials design, and chemical research. It covers the development and application of algorithms for molecular representation, similarity assessment, quantitative structure-activity relationships (QSAR), virtual screening, and data mining within chemical databases. This includes molecular descriptors, fingerprints, and graph theory to facilitate structure-based and ligand-based modeling, optimizing lead identification and ADMET prediction. Our following compilation presents the latest peer-reviewed publications and patents that advance Methodologien, tools, and applications in cheminformatics, reflecting cutting-edge innovations and emerging trends in computational chemistry and chemical informatics.

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.

Tension balanced vascular access site management system

Patent published on the 2026-10-15 in WO under Ref WO2026217644 by XDOT MEDICAL INC [US] (Maurer Steven M [us], Agnihotri Aashiish [us], Sandstrom Jeffrey [us], Laughlin Trevor [us], Voce Daniel [us])

Abstract: Devices and system for dynamic radial cinching and closure of vascular access sites is and disclosed. The device can include a fixed tensioning tube, a plurality of sutures extending axially between a distal end of the tensioning tube and a proximal end of the tensioning tube, wherein a proximal end of each of the plurality of sutures is configured to attach to a resilient member such the resilient member applies tension to the sutures, and a removable tensioning tube disposed between the distal[...]


Our summary: A tension-balanced vascular access site management system is disclosed. It includes a fixed tensioning tube with sutures that attach to a resilient member. A removable tensioning tube applies additional tension to the sutures for enhanced closure.

vascular access, tensioning system, sutures, closure device

Patent

Machine learning based compound screening and design

Patent published on the 2026-10-15 in US under Ref US20260321362 by PFIZER INC [US] (Gehlhaar Daniel Kurt [us], Mermelstein Daniel Janson [us])

Abstract: [0000] Technology is disclosed for a method for predicting the bound conformation of a ligand in a protein binding site, the method includes selecting a plurality of model descriptors, calculating a docking probability for a ligand atom type occupying a particular point in a binding site using a neural network and converting the calculated probability to a numerical score suitable for ranking virtual screening poses using a weight matrix.[...]


Our summary: The technology predicts ligand conformation in protein binding sites. It utilizes model descriptors and calculates docking probabilities for ligand atom types. The results are converted into numerical scores for ranking virtual screening poses.

machine learning, compound screening, ligand binding, neural network

Patent

Method for encoding and decoding molecular structure of molecules in molecular compounds

Patent published on the 2026-09-10 in WO under Ref WO2026185690 by DUBAI ELECTRICITY & WATER AUTHORITY PJSC [AE] (Bamgbopa Musbaudeen Oladiran [ae], Abdullah Mariam Mohamed Hassan Ahmed [ae], Dif Yacine [ae])

Abstract: The invention relates to a method for encoding and decoding molecular structure of molecules in molecular compounds into RGB (red-green-blue) images and back The method includes the steps of providing a SMILES format of the molecules in the molecular compound, converting the SMILES format of the molecules to a molecular structure format, capturing structural information about the molecules in the molecular compound, and encoding the information in a R-channel, G-channel and B-channel respectivel[...]


Our summary: This method encodes and decodes molecular structures into RGB images. It utilizes SMILES format to capture molecular information. The structural data is encoded into R, G, and B channels.

molecular encoding, SMILES format, RGB images, structural information

Patent

Machine learned chemical intuition for the ai generation of molecules within specific chemical spaces

Patent published on the 2026-09-03 in WO under Ref WO2026183312 by MASSACHUSETTS INST OF TECHNOLOGY [US] (Mcguire Brett [us], Fried Zachary Taylor Philip [us])

Abstract: A method may include reading spectroscopic data of a source corresponding to a known and unknown chemical constituent, generating a chemical space surface having a distribution of weights corresponding to known chemical constituent; sampling weighted points of the chemical space surface; providing a first set of vectors corresponding to the sampled weighted points to a trained ANN, trained to produce a vector encoding the presence of molecular subunits corresponding to the sampled weighted point[...]


Our summary: This method utilizes machine learning to analyze spectroscopic data and generate a chemical space surface. It employs a trained artificial neural network to identify molecular subunits from sampled points in this space. The process culminates in generating valid molecular representations for unknown chemical constituents.

Machine Learning, Chemical Space, Artificial Neural Networks, Molecular Subunits

Patent

Inching control system

Patent published on the 2026-08-27 in WO under Ref WO2026177867 by CROWN EQUIP CORP [US] (Wilker Joseph [us], Bennur Praveen [us], Pfeifer Logan [us], Cates Brayden [us])

Abstract: A method is provided comprising: receiving, by a vehicle control module on a materials handling vehicle a brake control device input to control vehicle braking. The vehicle control module determines a maximum pre-setpoint vehicle speed to be a first value equal to a maximum speed of the vehicle when the brake control device input is zero, determines the maximum pre-setpoint vehicle speed to be a second value less than the first value when the brake control device input is at a value greater than[...]


Our summary: The system receives input from a brake control device to manage vehicle braking. It sets maximum vehicle speed based on the brake control input value. The speed is adjusted to zero when the input meets or exceeds a predefined threshold.

Inching control, vehicle control module, brake control device, maximum speed

Patent

Inching control system and control method thereof

Patent published on the 2026-08-26 in EP under Ref EP4796489 by DOOSAN BOBCAT KOREA CO LTD [KR] (Lee Geonho [kr])

Abstract: An inching control system and a control method thereof are disclosed. An inching control system according to one aspect of the present disclosure includes a vehicle control unit that performs central control of an industrial vehicle, an electronic control unit that performs power control of the industrial vehicle, and a transmission control unit that performs transmission control for the industrial vehicle and a working machine of the industrial vehicle.[...]


Our summary: The inching control system centralizes the control of industrial vehicles. It includes a vehicle control unit, an electronic control unit, and a transmission control unit. The system manages power and transmission for the vehicle and its working machine.

inching control, vehicle control unit, electronic control unit, transmission control

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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