Results 31 to 40 of about 22,128,804 (198)

Finishing treatment processes for micropollutant degradation at the outlet of WWTP: Bibliometric analysis and QSPR/QSAR modeling [PDF]

Micropollutants are substances, both synthetic and natural, that are discharged into the environment from point and non-point sources, which typically come from wastewater treatment plants (WWTP), enter the environment with treated wastewater and may be ...
Yunzhi, Li, Julien , G.Mahy, Stéphanie, D. Lambert   +2 more
core   +2 more sources

QSPR analysis of some agonists and antagonists of α-adrenergic receptors [PDF]

Medicinal Chemistry Research, 2014
Thirty-three compounds belonging to the sympatholytics and sympathomimetics were analyzed during the study. The biological activity data for the parameters of binding affinity to the α1- and α2-adrenergic receptors together with parameters of the logarithm of the partition coefficient n-octanol/water (log P) were performed using a semi-empirical ...
Kawczak, Piotr, Bober, Leszek, Bączek, Tomasz   +2 more
openaire   +2 more sources

QUANTITATIVE RELATIONSHIPS BETWEEN MOLECULAR STRUCTURE AND MELTING POINT OF SEVERAL ORGANIC COMPOUNDS

Indonesian Journal of Chemistry, 2010
Quantitative  Structure - Property  Relationships (QSPR) analysis of the Melting Point (m.p) of 349 organic compounds using molecular descriptors based on linear regression have been done. The experiment m.p.
Iqmal Tahir, Karna Wijaya, M Utoro Yahya, Muzakky Yapin   +3 more
doaj   +1 more source

Connectivity indices and QSPR analysis of benzenoid hydrocarbons

Open Journal of Discrete Applied Mathematics, 2023
In mathematical chemistry, a large number of topological indices are used to predict the physicochemical properties of compounds, especially in the study of quantitative structure-proerty relationship (QSPR). However, many topological indices have almost the same predictive ability.
openaire   +1 more source

Modeling of the Acute Toxicity of Benzene Derivatives by Complementary QSAR Methods [PDF]

, 2013
A data set containing acute toxicity values (96-h LC50) of 69 substituted benzenes for fathead minnow (Pimephales promelas) was investigated with two Quantitative Structure- Activity Relationship (QSAR) models, either using or not using molecular ...
Duce, Celia, Solaro, Roberto, Héberger, Károly, Bertinetto, Carlo   +3 more
core   +2 more sources

Combining QSPR modeling and the VIKOR method to rank opioid analgesic drugs via topological indices

Results in Chemistry
Opioid analgesic drugs are widely used in modern medicine for pain management, anesthesia, and palliative care, making the study of their physicochemical properties essential for drug design and optimization.
Geethu Kuriachan, Parthiban A.
doaj   +1 more source

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  

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