Results 61 to 70 of about 22,128,804 (198)

AI‐Accelerated Design and Modeling of Organic Electrochemical Energy Materials: From Redox‐Active Molecules to Polymer Electrolytes

Macromolecular Materials and Engineering, Volume 311, Issue 9, September 2026.
AI is reshaping the design and modeling of organic electrochemical energy materials, from redox‐active molecules to polymer electrolytes. Progress across data‐driven prediction, machine‐learning interatomic potentials, generative models, and agentic workflows is assessed, while persistent challenges in data quality, polymer representation, validation ...
Zhan‐Yun Zhang, Giannis Savvas, Jichen Li, Yue Zhou, Thanh Trung Le, Daniel Brandell, Rocío Mercado, Chao Zhang   +7 more
wiley   +1 more source

QSPR analysis of air-to-blood distribution of volatile organic compounds

Ecotoxicology and Environmental Safety, 2008
Quantitative structure property relationship (QSPR) models for the prediction of human blood:air partition coefficient (log K(blood)) of volatile organic compounds (VOCs) has been developed based on the linear heuristic method (HM) and non-linear radial basis function neural networks (RBFNNs).
F, Luan, H T, Liu, W P, Ma, B T, Fan
openaire   +2 more sources

QSPR and QSTR analysis to explore pharmacokinetic and toxicity properties of antifungal drugs through topological descriptors

Scientific Reports
COVID-19 patients often develop serious fungal infections like Aspergillosis, Candidiasis, and Mucormycosis, which are treated with antifungal drugs like Amphotericin B, Posaconazole, and Isavuconazole.
W. Tamilarasi, B. J. Balamurugan
doaj   +1 more source

Mathematical modeling and estimation of physicochemical characteristics of pneumonia treatment drugs through a novel approach K-Banhatti topological descriptors

Frontiers in Chemistry
IntroductionPneumonia is the primary cause of mortality in preterm infants in developing nations; yet, early detection and treatment can significantly reduce mortality rates.
Abdul Rauf Khan, Ifra Naeem, Fairouz Tchier, Fikadu Tesgera Tolasa, Shahid Hussain   +4 more
doaj   +1 more source

Quantitative structure-property relationship (QSPR) study for the degradation of dye wastewater by Mo-Zn-Al-O catalyst

, 2016
Quantitative structure-property relationships (QSPR) between the structure of dyes and the discoloration rate of dyes were established to predict the discoloration rate of dyes in catalytic wet air oxidation (CWAO) process. The DFT-based quantum chemical
Zhu, Run-liang, Chen, Xiao-ying, Ge, Fei, Xu, Yin, Li, Yang   +4 more
core   +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

QSPR analysis of bioconcentrating ability of individual avermectins

Химическая безопасность / Chemical Safety Science, 2020
В настоящий момент распространение коронавируса представляет собой глобальную проблему для человечества. Одним из перспективных соединений для борьбы с коронавирусом SARS-CoV-2 является ивермектин - комплекс полусинтетических производных природных авермектинов, которые уже много лет эффективно используются в медицине, ветеринарии и сельском хозяйстве ...
openaire   +1 more source

Application of Inverse QSAR/QSPR Analysis for Pesticides Structures Generation

Acta Chimica Slovenica, 2019
El presente trabajo se ha centrado en la aplicación del problema inverso QSAR/QSPR para generar nuevas estructuras de plaguicidas; esto en vista de su uso extremadamente importante y generalizado en varias áreas, particularmente en el campo agrícola.
Belgacem Souyei, Abdelkader Hadj Seyd, Faouzi Zaiz, Abdelkrim Rebiai   +3 more
openaire   +4 more sources

Development of an interpretable QSPR model to predict the octanol-water partition coefficient based on three artificial intelligence algorithms

Green Chemical Engineering
This study aims to significantly improve existing quantitative structure-property relationship (QSPR) models for predicting the octanol-water partition coefficient (KOW).
Ao Yang, Shirui Sun, Lu Qi, Zong Yang Kong, Jaka Sunarso, Weifeng Shen   +5 more
doaj   +1 more source

Degree-Based Topological Indices and QSPR Analysis of Antituberculosis Drugs

Journal of Chemistry, 2022
A topological index of graph G is a numerical quantity which describes its topology. If it is applied to molecular structure of a chemical compounds, then it reflects the theoretical properties of the chemical compounds.
Mr. Adnan, Syed Ahtsham Ul Haq Bokhary, Ghulam Abbas, Tanveer Iqbal   +3 more
doaj   +1 more source