Results 71 to 80 of about 11,635 (258)

Índice semi-empírico topológico: desenvolvimento e aplicação de um novo descritor molecular em estudos de correlação quantitativa estrutura-propriedade (QSPR) [PDF]

, 2003
Tese (doutorado) - Universidade Federal de Santa Catarina, Centro de Ciências Físicas e Matemáticas. Programa de Pós-Graduação em Química.Neste estudo um novo descritor molecular - Índice Semi-Empírico Topológico (IET) - foi desenvolvido, a fim de ...
Junkes, Berenice da Silva
core  

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

Accelerating Discovery of Organic Molecular Crystals via Materials Informatics and Autonomous Experiments

Advanced Intelligent Discovery, EarlyView.
Materials informatics and autonomous experimentation are transforming the discovery of organic molecular crystals. This review presents an integrated molecule–crystal–function–optimization workflow combining machine learning, crystal structure prediction, and Bayesian optimization with robotic platforms.
Takuya Taniguchi, Kazuki Ishizaki, Ryo Fukasawa   +2 more
wiley   +1 more source

A QSPR analysis and curvilinear regression models for various degree-based topological indices: Quinolone antibiotics

Heliyon
Topological indices play an essential role in defining a chemical compound numerically and are widely used in QSPR/QSAR analysis. Using this analysis, physicochemical properties of the compounds and the topological indices are studied.
B. Kirana, M. Shanmukha, A. Usha
semanticscholar   +1 more source

Degree‐Based Molecular Descriptors and QSPR Analysis of Breast Cancer Drugs

Journal of mathematics, 2022
The disease that involves abnormal cell growth and spreads through the surrounding tissues damaging other parts of the body is cancer. Breast cancer is the most common one out of many types.
M. Shanmukha, A. Usha, B. Praveen, Abalo Douhadji   +3 more
semanticscholar   +1 more source

QSPR Treatment of Solvent Scales [PDF]

, 2019
The results of the quantitative structure−property relationship (QSPR) analysis of 45 different solvent scales and 350 solvents using the CODESSA program are presented.
Sulev Sild (2155315), Mati Karelson (748846), Tarmo Tamm (2084818), Alan R. Katritzky (455231), Yilin Wang (490921)   +4 more
core   +1 more source

Generative and Experimental Validation of High Refractive Index Polymers via Domain Knowledge Approach with Small Data

Advanced Intelligent Discovery, EarlyView.
This research demonstrates that the combination of domain knowledge–based multiple regression, multi‐objective Bayesian optimization, and generative models is a suitable prediction tool for candidates of high refractive index polymers, even with the constraints in the model trained on limited data. The experimental validation can reproduce the proposed
Takuya Yokoo, Seigo Watanabe, Hana Matsunaga, Kenichi Oyaizu   +3 more
wiley   +1 more source

Índice semi-empírico eletrotopológico: um novo descritor molecular usado em estudos de correlação quantitativa entre estrutura e retenção cromatográfica para compostos de interesse [PDF]

, 2009
Tese (doutorado) - Universidade Federal de Santa Catarina, Centro de Ciências Físicas e Matemáticas, Programa de Pós-Graduação em Química, Florianópolis, 2009.Neste trabalho, um novo índice topológico é proposto, baseado na observação de que a retenção ...
Souza, Érica Silva
core  

Machine Learning Paradigm for Advanced Battery Electrolyte Development

Carbon Energy, EarlyView.
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

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