Results 41 to 50 of about 2,775 (180)

Similarity‐Driven Framework for Efficient Polymer Property Prediction Under Data Scarcity Scenarios

Journal of Polymer Science, EarlyView.
A new approach, based on structural and chemical similarities between polymers, is proposed to improve the performance of artificial neural networks in predicting the glass transition temperature under data‐scarce conditions. ABSTRACT Predicting polymer properties directly from chemical structure is essential for the rational design of advanced ...
Amaia Elizaran Mendarte, Gustavo A. Schwartz   +1 more
wiley   +1 more source

Porous Organic Polymers: From Molecular Design to Scalable Technologies

Small, EarlyView.
This review introduces porous organic polymers (POPs) for a wide range of applications, including energy storage, gas adsorption, catalysts, adsorbents, biomedical applications, sensors, and other exciting fields, and critically analyzes the synthesis and modification, and how structural topology influences the composites' architecture of POPs, along ...
Hossein Mashhadimoslem, Hadi Shayesteh, Simindokht Zarei‐Shokat, Rokhsareh Bakhtiari, Sheyda Abedi‐Banaei, Zahra Sheikhlouiharzand, Parnia Mohebimanesh, Seyed Mohammad Amin Ojagh, Bahareh Bakhtiari, Ali Maleki, Theo G. M. van de Ven, Sohrab Zendehboudi, Ali Elkamel   +12 more
wiley   +1 more source

Artificial intelligence empowers targeted protein degradation: Core technological innovations, multi‐scenario applications, and translational prospects

Smart Molecules, EarlyView.
AI is transforming TPD by improving the design, prediction, and optimization of degraders such as PROTACs, molecular glues, and LYTACs. This review summarizes key AI‐driven advances, highlights applications across drug discovery stages, and discusses remaining challenges and future directions for accelerating the development of therapies against ...
Shuanglin Qin, Rui Peng, Guangshuai Zhang, Si Yan, Jin Xiao, Zishu Liu, Ziyu Tan, Qingqing Xie, Shangjie Li, Wei Luo, Xiaohe Xiao   +10 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

In silico prediction of novel effective combinational treatment of chronic pain in individual patients: A joint white paper of the H2020 QSPainRelief consortium

British Journal of Pharmacology, EarlyView.
Abstract Opioids are prescribed widely for chronic pain despite well‐recognised risks and variable long‐term benefit, reflecting the lack of effective alternatives for many patients. Combination therapies offer a promising strategy to enhance efficacy whilst reducing side effects.
André Mouraux, Solenn Gousset, Beltrán Alvarez, Monica Baiula, Wouter Bakker, Andrea Bedini, Monir Bertayli, Divakar Budda, Robert Carr, Elisabetta Cuna, Óscar Díaz, Nina Donner, Jesús Giraldo, Geert‐Jan Groeneveld, Berfin Gülave, David Guydan, Hemme Hijma, Rafael Maldonado, Pedro Renault, Carlos Rinaudo, Jeroen Elaissaiss‐Schaap, Athan Spiros, Sara Stoeber, Petri Takkala, Daan van Valkengoed, Coen van Hasselt, Elizabeth (Liesbeth) CM de Lange   +26 more
wiley   +1 more source

A QSPR analysis of physical properties of antituberculosis drugs using neighbourhood degree-based topological indices and support vector regression

Heliyon
Topological indices are molecular descriptors used in QSPR modelling to predict the physicochemical properties of molecules. Topological indices are used in numerous applications in drug design.
Muhammad Shafii Abubakar, Kazeem Olalekan Aremu, Maggie Aphane, Lateef Babatunde Amusa   +3 more
doaj   +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

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, Volume 106, Issue 11, Page 6606-6616, 30 August 2026.
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

Energy and Planarity in Boron‐Nitrogen Fulvene Isomers: A Quantum‐Chemical and QSPR Study

International Journal of Quantum Chemistry, Volume 126, Issue 15, August 5, 2026.
Electronic structure quantum‐chemical computations and Quantitative Structure–Property Relationships (QSPR) regression and classification models are used as complementary tools for classifying unknown boron‐nitrogen fulvene isomers with respect to energy order and planarity.
Gustavo E. Massaccesi, Pablo R. Duchowicz, Diego R. Alcoba, Ofelia B. Oña, Luis Lain, Alicia Torre, David L. Cooper, Josep M. Oliva‐Enrich   +7 more
wiley   +1 more source

Decoding Tattoo and Permanent Makeup Pigments: Linking Physicochemical Properties to Absorption, Distribution, Metabolism, and Elimination Profiles Using Quantitative Structure–Activity Relationship (QSAR)‐Based New Approach Methodologies (NAMs)

Advanced Intelligent Discovery, Volume 2, Issue 4, August 2026.
This study applies QSAR‐based new approach methodologies to 90 synthetic tattoo and permanent makeup pigments, revealing systemic links between their physicochemical properties and absorption, distribution, metabolism, and elimination profiles. The correlation‐driven analysis using SwissADME, ChemBCPP, and principal component analysis uncovers insights
Girija Bansod, Ajay Vikram Singh, Preeti Bhardwaj, Tulika Rai, Sweta Vijay Nakhale, Amruta Shelar, Rajendra Patil, Peter Laux, Andreas Luch, Christopher J. Osgood, Michael W. Stacey   +10 more
wiley   +1 more source