Results 51 to 60 of about 11,633 (209)

Molecular descriptor driven QSPR modeling of Papp, TEER and Efflux Ratio from Caco‐2 cells using machine learning for various phytochemicals

Journal of the Science of Food and Agriculture, EarlyView.
Abstract BACKGROUND The present study aimed to develop and validate quantitative structure–property relationship (QSPR) models for predicting permeability related bioavailability indicators including apparent permeability (Papp), trans‐epithelial electrical resistance (TEER) and efflux ratio (ER) based on molecular descriptors (n = 5003) of 83 ...
Jin‐Woo Kim, Rixing Cong, Jin‐Soo Park, Keunwan Park, Kyungsu Kang, Soon‐Mi Shim   +5 more
wiley   +1 more source

Using R topological indices for QSPR analysis of octanes

Main Group Metal Chemistry
Mathematical chemistry is the study of a chemical substance’s molecular structure as a graph and the use of computational methods and graph theory to mathematical problems. One important tool in this field that gives a network structure a numerical value
Denizler İsmail Hakkı, Çiftçi İdris
doaj   +1 more source

Investigation on Quantitative Structure-Activity Relationships of 1,3,4 Oxadiazole Derivatives as Potential Telomerase Inhibitors [PDF]

, 2018
The published manuscript is available at EurekaSelect via http://www.eurekaselect.com/164022/article, DOI : 10.2174/1570163815666180724113208. © 2018 Bentham ScienceA series of 1,3,4-oxadiazole derivatives with significant broad-spectrum anticancer ...
Almerico, Anna Maria, Pecoraro, Beatrice, Tutone, Marco   +2 more
core   +2 more sources

Structure‐Aware Machine Learning for Polymers: A Hierarchical Graph Network for Predicting Properties From Statistical Ensembles

Macromolecular Rapid Communications, EarlyView.
This work presents a structure‐aware graph convolutional network that models polymers as statistical ensembles to predict macroscopic properties. By combining topologically realistic graphs generated via kinetic Monte Carlo simulations with explicit molar mass distributions, the framework achieves high accuracy in classifying architectures and ...
Julian Kimmig, Yannik Köster, Timo Koswig, Punith Raviswamy, Subhash V. S. Ganti, Stefan Zechel, Christopher Kuenneth, Ulrich S. Schubert   +7 more
wiley   +1 more source

Predicting Drop‐Weight Impact Sensitivity From Molecular Graphs Using Physics‐Informed Artificial Intelligence

Propellants, Explosives, Pyrotechnics, EarlyView.
This work presents an approach for predicting the drop‐weight impact sensitivity of pure molecular explosives directly from 2D molecular graphs using physics‐informed artificial intelligence (AI) models. A dataset comprising experimentally measured sensitivities for 625 unique high‐explosive molecules is augmented with physics‐informed synthetic ...
Grant Hutchings, Jack V. Davis, Virginia W. Manner, Marc J. Cawkwell, Frank W. Marrs   +4 more
wiley   +1 more source

Voltammetric and theoretical studies of electrochemical behavior of cephalosporins at the mercury electrode [PDF]

Journal of the Serbian Chemical Society, 2015
Study of the adsorption and electroreduction behavior of cefpodoxime proxetil, cefotaxime, desacetylcefotaxime, cefetamet, ceftriaxone, ceftazidime, and cefuroxime axetile at the mercury electrode surface has been performed using Cyclic (CV ...
Nikolić Katarina, Aleksić Mara M., Kapetanović Vera, Agbaba Danica   +3 more
doaj   +1 more source

β‐Triketone‐Based Ionizable Cationic Lipids Synthesized via Click Chemistry for siRNA Delivery

Advanced Science, Volume 13, Issue 26, 8 May 2026.
This study innovatively applies β‐triketone‐based click chemistry in the synthesis of ionizable cationic lipids (ICLs), which allows the generation of a lipid library in large quantities and in a short time. The ICLs identified achieved effective lipid nanoparticles‐mediated hepatic gene silencing in vivo using siRNA, and computational simulations are ...
Huatian Li, Haocheng Tang, Yiqing Mu, Shangyu Chen, Paul Edward Floreancig, Junmei Wang, Yixian Huang, Song Li   +7 more
wiley   +1 more source

WHIM-3D-QSPR APPROACH FOR PREDICTING AQUEOUS SOLUBILITY OF CHLORINATED HYDROCARBONS

Indonesian Journal of Chemistry, 2010
The weighted holistic invariant molecular-three dimensional-quantitative structure property relationship (WHIM-3D-QSPR) approach has been applied to the study of the aqueous solubility (- log Sw) of chlorinated hydrocarbon compounds (CHC's). The obtained
Oman Zuas
doaj   +1 more source

QSPR/QSAR: State-of-Art, Weirdness, the Future

Molecules, 2020
Ability of quantitative structure−property/activity relationships (QSPRs/QSARs) to serve for epistemological processes in natural sciences is discussed. Some weirdness of QSPR/QSAR state-of-art is listed.
Andrey A. Toropov, Alla P. Toropova
doaj   +1 more source

Challenges and Future Directions in Assessing the Quality and Completeness of Advanced Materials Safety Data for Re‐Usability: A Position Paper From the Nanosafety Community

Advanced Sustainable Systems, Volume 10, Issue 4, April 2026.
Nanosafety data provide a guiding example for establishing best practices in data management, aligning with FAIR principles and quality criteria. This review explores existing quality assessment approaches for reliability, relevance, and completeness, emphasizing the need for harmonization and adaptation to nanomaterials and advanced materials. The aim
Verónica I. Dumit, Irini Furxhi, Penny Nymark, Antreas Afantitis, Ammar Ammar, Monica J. B. Amorim, Dalila Antunes, Svetlana Avramova, Chiara L. Battistelli, Gianpietro Basei, Cecilia Bossa, Emil Cimpan, Mihaela Roxana Cimpan, Dmitri Ciornii, Anna Costa, Camilla Delpivo, Maria Dusinska, Ana Sofia Fonseca, Steffi Friedrichs, Vasile‐Dan Hodoroaba, Danail Hristozov, Panagiotis Isigonis, Nina Jeliazkova, Nikolay Kochev, Eva Kranjc, Dieter Maier, Georgia Melagraki, Anastasios G. Papadiamantis, Tomasz Puzyn, Hubert Rauscher, Katie Reilly, Araceli Sánchez Jiménez, Janeck J. Scott‐Fordsmand, Neeraj Shandilya, Hyun Kil Shin, Gergana Tancheva, Jeaphianne P. M. van Rijn, Egon L. Willighagen, Ewelina Wyrzykowska, Martine I. Bakker, Damjana Drobne, Thomas E. Exner, Martin Himly, Iseult Lynch   +43 more
wiley   +1 more source