Results 71 to 80 of about 6,707 (205)

Aplicaciones fisicoquímicas y biológicas de la teoría QSPR-QSAR [PDF]

, 2005
Indice General Capítulo 1. Introducción a la Teoría QSPR-QSAR Capítulo 2. Los Descriptores Moleculares en QSPR-QSAR Capítulo 3. Diseño del modelo Capítulo 4. Ortogonalización de Descriptores Moleculares Capítulo 5.
Duchowicz, Pablo Román
core   +1 more source

The round-robin approach applied to nanoinformatics: consensus prediction of nanomaterials zeta potential

Beilstein Journal of Nanotechnology
A key step in building regulatory acceptance of alternative or non-animal test methods has long been the use of interlaboratory comparisons or round-robins (RRs), in which a common test material and standard operating procedure is provided to all ...
Dimitra-Danai Varsou, Arkaprava Banerjee, Joyita Roy, Kunal Roy, Giannis Savvas, Haralambos Sarimveis, Ewelina Wyrzykowska, Mateusz Balicki, Tomasz Puzyn, Georgia Melagraki, Iseult Lynch, Antreas Afantitis   +11 more
doaj   +1 more source

Feature Learning applied to the Estimation of Tensile Strength at Break in Polymeric Material Design

Journal of Integrative Bioinformatics, 2016
Several feature extraction approaches for QSPR modelling in Cheminformatics are discussed in this paper. In particular, this work is focused on the use of these strategies for predicting mechanical properties, which are relevant for the design of ...
Fiorella Cravero, Jimena Martínez M., Gustavo Vazquez, Díaz Mónica F., Ignacio Ponzoni   +4 more
doaj   +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

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

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

Machine Learning Paradigm for Advanced Battery Electrolyte Development

Carbon Energy, Volume 8, Issue 8, August 2026.
Electrolyte materials determine ion transport kinetics within the bulk and interphases, ultimately influencing the performance of battery systems. As data‐driven paradigms increasingly reshape materials discovery, this review provides an application‐oriented exploration of the intersection between machine learning and electrolyte science. By evaluating
Chang Su, Mengfan Pei, Keyu Chen, Xigao Jian, Fangyuan Hu   +4 more
wiley   +1 more source

QSPR Analysis of Certain Degree Based Topological Indices [PDF]

, 2017
In QSAR/QSPR study, topological indices are utilized to guess the bioactivity of chemical compounds. In this paper, we study the QSPR analysis of ten degree-based topological indices. Our study reveals some important results which help us to characterize
Sunilkumar Hosamani, Hosamani, Sunilkumar, Gavade, Sharada, Shruti Jamagoud, Perigidad, Deepa, Yallavva Maled, Sharada Gavade, Maled, Yallavva, Jamagoud, Shruti, Deepa Perigidad   +9 more
core   +1 more source

QGeoSEP: A Novel Multi‐Task Learning Framework Integrating Quantum, Geometric, and Semantic Features for Collaborative Prediction of Multiple Properties With Potential Application to Energetic Materials

Materials Genome Engineering Advances, Volume 4, Issue 3, August 2026.
We introduce QGeoSEP, a multi‐task learning framework for accurate energetic material property prediction, with competitive performance against mainstream baselines and an accessible online tool for efficient molecular evaluation. ABSTRACT Accurate physicochemical property prediction is critical for the rational design of energetic materials (EMs), yet
Mingchi Gao, Zhijiang Yang, Tengxin Huang, Yingjun Zhang, Liangliang Wang, Junjie Ding, Mingtian Li   +6 more
wiley   +1 more source

QSPR Model for Regulatory Purpose: from Development to Integration into the QSAR Toolbox

Chemical Engineering Transactions, 2016
Quantitative Structure-Property Relationships (QSPR) are predictive methods of macroscopic properties of substances based on their only molecular structures.
Guillaume Fayet, Patricia Rotureau
doaj   +1 more source