Results 41 to 50 of about 6,707 (205)

Ranking-based selection of non-linear quantitative structure-property relationship models for prediction of bioconcentration factor of triazine derivatives as pesticide candidates [PDF]

Acta Periodica Technologica
The estimation of ecotoxicity and bioaccumulation of compounds as pesticide candidates is an important step in the estimation of their potential practical use.
Kovačević Strahinja, Karadžić-Banjac Milica, Podunavac-Kuzmanović Sanja, Jevrić Lidija   +3 more
doaj   +1 more source

QSPR Analysis of Peroxidase Substrates Reactivity [PDF]

Chemistry & Chemical Technology, 2009
Quantitative structure-property relationship (QSPR) analysis of phenol derivatives reactivity in the horseradish peroxidase catalyzed oxidative reactions was carried out. The statistic models, which describe the substituted phenols reactivity (Кm-1, Vmax) quite adequately, were obtained by multiple linear regression and partial least squares (PLS ...
Romanovskaya, Irina, Kuz’min, Victor, Oseychuk, Olga, Muratov, Eugeniy, Artemenko, Anatoliy, Andronati, Sergei   +5 more
openaire   +2 more sources

Machine Learning for Green Solvents: Assessment, Selection and Substitution

Advanced Science, EarlyView.
Environmental regulations have intensified demand for green solvents, but discovery is limited by Solvent Selection Guides (SSGs) that quantify solvent sustainability. Training a machine learning model on GlaxoSmithKline SSG, a database of sustainability metrics for 10,189 solvents, GreenSolventDB is developed. Integrated with Hansen solubility metrics,
Rohan Datta, Janhavi Nistane, Abhishek Sose, Harikrishna Sahu, Rampi Ramprasad   +4 more
wiley   +1 more source

Ampliação e aplicação do método semi-empírico topológico (IET) em modelos QSRR/QSPR/QSAR para compostos alifáticos halogenados e cicloalcanos [PDF]

, 2008
Tese (doutorado) - Universidade Federal de Santa Catarina, Centro de Ciências Físicas e Matemáticas. Programa de Pós-Graduação em Química.Este estudo foi desenvolvido para avaliar a capacidade de prognóstico do índice semi-empírico topológico (IET) em ...
Arruda, Anna Celia
core  

Simultaneous Optimization of Donor/acceptor Pairs and Device Specifications for Non-Fullerene Organic Solar Cells Using a QSPR Model with Morphological Descriptors [PDF]

, 2021
In addition to designing new donor (D) and/or acceptor (A) molecules, the optimization of experimental fabrication conditions for the organic solar cells (OSCs) is also a complex, multidimensional challenge, which hasn’t been theoretically explored ...
Bohan, Yan, Jing, Ma, Yaping, Wen, Haibo, Ma, Theophile, Gaudin   +4 more
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

Ampliação do índice semi-empírico topológico para Alquilbenzenos e sua aplicação em estudos de Qspr / qsrr [PDF]

, 2004
TCC (graduação) - Universidade Federal de Santa Catarina, Centro de Ciências Físicas e Matemáticas, Curso de Química.Neste estudo o Índice Semi-Empírico Topológico (IET) foi desenvolvido e otimizado com o objetivo de predizer a retenção cromatográfica de
PORTO, Ledilege Cucco
core  

QSPR Using MOLGEN-QSPR:  The Example of Haloalkane Boiling Points

, 2019
MOLGEN-QSPR is a software newly developed for use in quantitative structure property relationships (QSPR) work. It allows to import, to manually edit, or to generate chemical structures, to detect duplicate structures, to import or to manually input ...
Christoph Rücker (6549539), Markus Meringer (1880125), Adalbert Kerber (6549542)   +2 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 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