Results 61 to 70 of about 3,379 (242)

Leap Zagreb indices of certain chemical structures: a topological analysis

Main Group Metal Chemistry
Topological indices serve as important molecular descriptors in quantitative structure–property relationship (QSPR) and quantitative structure–activity relationship (QSAR) studies.
Rehman Masood Ur, Cai Gaixiang, Iqbal Javaria, Salman Muhammad   +3 more
doaj   +1 more source

QSPR-driven prediction of analyte permeability for advancing CP-MIMS applications

Green Analytical Chemistry
Condensed Phase-Membrane Introduction Mass Spectrometry (CP-MIMS) is a sustainable and highly versatile approach within the framework of Direct Mass Spectrometry techniques, which enables real-time determination of target analytes by integrating sampling,
Enmanuel Cruz Muñoz, Veronica Termopoli, Davide Ballabio, Marco Orlandi, Viviana Consonni   +4 more
doaj   +1 more source

Using generalized quantitative structure–property relationship (QSPR) models to predict host cell protein retention in ion‐exchange chromatography

Journal of Chemical Technology &Biotechnology, Volume 101, Issue 7, Page 1420-1428, July 2026.
Abstract BACKGROUND Selecting an optimal chromatography resin during biopharmaceutical downstream process development is a great challenge. This is especially the case for recombinant subunit vaccines, where product properties vary greatly and recovery often involves cell lysis, which yields a complex mixture of different host cell materials. Host cell
Tim Neijenhuis, Olivier Le Bussy, Geoffroy Geldhof, Marieke E Klijn, Marcel Ottens   +4 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

Estudo da correlação quantitativa entre estrutura e propriedade (QSPR) usando descritores topológicos para compostos carbonílicos alifáticos [PDF]

, 2001
Tese (doutorado) - Universidade Federal de Santa Catarina, Centro de Ciências Físicas e Matemáticas. Curso de Pós-Graduação em QuímicaNeste trabalho foi aplicada a relação quantitativa entre estrutura e atividade, empregando-se diferentes descritores ...
Amboni, Renata Dias de Mello Castanho
core  

Practical Lithium–Sulfur Batteries: An Integrated Design Roadmap from High‐Loading Cathodes to High‐Energy Pouch Cells

Advanced Science, Volume 13, Issue 33, 15 June 2026.
This review presents an integrated design roadmap for practical lithium–sulfur batteries, moving beyond isolated material breakthroughs to the synergistic combination of three interdependent frontiers: Scale‐Up, Electrolyte‐Cathode Synergy, and AI/ML Data‐Driven Design.
Shihzad Shakil, Fan Wang, Lejun Fu, Yuye Huang, Hanhui Lei, Jiarui Huang, Terence Xiaoteng Liu   +6 more
wiley   +1 more source

Polymer informatics: Integrating data‐driven strategies, advanced machine learning, and automated synthesis for next‐generation polymer design

InfoScience, Volume 3, Issue 2, June 2026.
Designing new polymers for applications such as sustainable plastics, biomaterials, and 3D printing has traditionally been slow and expensive, relying heavily on trial‐and‐error experiments. This review shows how polymer informatics—the integration of large polymer databases, machine‐learning models, and automated robotic synthesis—enables fast ...
Md. Saiful Islam, Tamanna Hoque, Junied Islam Shuvo, Sheta Roy Tori, Sadit Bihongo Malitha, Md. Zahangir Alam, A. M. Sarwaruddin Chowdhury   +6 more
wiley   +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

An atom counting QSPR protocol

, 2008
A simple descriptor, viz the number of carbon (NC)/non-hydrogenic (NNH) atoms present in a molecule, is proposed for the development of useful Quantitative Structure-Property-Relationship (QSPR) models.
Roy, Dehesh R., Bultinck, Patrick, Chattaraj, Pratim K., Giri, Santanab, Subramanian, Venkatesan, Damme, Sofie Van   +5 more
core   +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