Results 71 to 80 of about 3,379 (242)

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

Macromolecular Rapid Communications, Volume 47, Issue 12, 22 June 2026.
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

Understanding Water Activity in Deep Eutectic Solvents: Experimental Screening, Thermodynamic Modeling, and QSAR Predictions

ChemistrySelect, Volume 11, Issue 21, 4 June 2026.
Water activity (aw) was measured in eight DESs (10–90 wt% water). Strong DES–water interactions persist to ∼50 wt%, after which structure collapses toward aqueous‐like behavior. Redlich–Kister, Wilson, and COSMO‐RS models showed limited performance, whereas QSAR modeling using COSMOtherm‐derived σ‐profile descriptors significantly improved aw ...
Marko Rogošić, Matija Cepanec, Anja Damjanović, Marijan Logarušić, Ana Jurinjak Tušek, Ivana Varenina, Marina Cvjetko Bubalo   +6 more
wiley   +1 more source

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

Quantitative Structure–Property Relationship for High Flash Point of Ester Oil Molecules and Its Experimental Verification

High Voltage, Volume 11, Issue 3, Page 751-760, June 2026.
ABSTRACT With the increasing voltage of ester oil‐filled transformers and their application in offshore wind power, developing high‐performance, fire‐resistant esters is crucial for enhancing transformer safety. Flash point, a key indicator of fire‐resistant performance for esters, is directly related to the molecular structures.
Jingwen Zhang, Jian Hao, Per‐Olof Åstrand, Hongwei Li, Ruijin Liao   +4 more
wiley   +1 more source

Singlet Oxygen Generation by Porphyrins and Metalloporphyrins Revisited: a Quantitative Structure-property Relationship (QSPR) Study

, 2020
state followed by formation of singlet oxygen (1O2), which is a highly reactive species and mediates various oxidative processes. The design of advanced sensitizers based on porphyrin compounds have attracted significant attention in recent years ...
Filatov, Mikhail, Buglak, Andrey A., Sugimoto, Manabu, Hussain, Althaf M.   +3 more
core   +1 more source

Multicriteria decision making attributes and estimation of physicochemical properties of kidney cancer drugs via topological descriptors.

PLoS ONE
Based on topological descriptors, QSPR analysis is an incredibly helpful statistical method for examining many physical and chemical properties of compounds without demanding costly and time-consuming laboratory tests.
Mohamad Nazri Husin, Abdul Rauf Khan, Nadeem Ul Hassan Awan, Francis Joseph H Campena, Fairouz Tchier, Shahid Hussain   +5 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

Quantitative Analysis Reveals Hitchhiking Drives Polysorbate Hydrolase Persistence Via Host Cell Protein–Antibody Interactions

Biotechnology and Bioengineering, Volume 123, Issue 5, Page 1224-1235, May 2026.
ABSTRACT Polysorbate‐degrading host cell proteins (HCPs) represent a critical challenge in the manufacturing of monoclonal antibody therapeutics due to their potential to persist during downstream processing. While their enzymatic activity has been characterized, the role of direct HCP‐mAb interactions, particularly those involving polysorbate ...
Melanie Maier, Lukas Griesinger, Matthias Franzreb, Simon Kluters   +3 more
wiley   +1 more source

Exploring Graph Product Operations Through Eccentricity Connectivity Coindex: A Comprehensive QSPR Analysis of Octane Isomers

Journal of Mathematics
In this article, the first eccentricity connectivity coindex is introduced as ECI¯G=∑uv∉EGε2u+ε2v, in which εu denotes the eccentricity of the vertex u in the simple connected graph G.
Suha Wazzan, Gul Ozkan Kizilirmak
doaj   +1 more source

Multimodal Chromatography in the Downstream Processing of mAb‐Based Products: Mechanisms, Strategies, and Applications

Biotechnology and Bioengineering, Volume 123, Issue 5, Page 1236-1265, May 2026.
ABSTRACT Multimodal chromatography has emerged as a powerful tool for the purification of monoclonal antibodies (mAbs) and their derivatives—including antibody fragments (Fabs), Fc‐fusions, bispecific (BsAb), and antibody–drug conjugates (ADCs)—offering enhanced selectivity through the integration of ionic, hydrophobic, hydrogen‐bonding, and π–π ...
Amin Javidanbardan, Marco P․ C․ Marques, Ana M. Azevedo, Daniel G. Bracewell, Stephen Goldrick   +4 more
wiley   +1 more source