Results 31 to 40 of about 3,379 (242)

Prediction of CO2 solubility in deep eutectic solvents using random forest model based on COSMO-RS-derived descriptors

Green Chemical Engineering, 2021
This work presents the development of molecular-based mathematical model for the prediction of CO2 solubility in deep eutectic solvents (DESs). First, a comprehensive database containing 1011 CO2 solubility data in various DESs at different temperatures ...
Jingwen Wang, Zhen Song, Lifang Chen, Tao Xu, Liyuan Deng, Zhiwen Qi   +5 more
doaj   +1 more source

QSPR Analysis of certain Distance Based Topological Indices [PDF]

Applied Mathematics and Nonlinear Sciences, 2019
Abstract In QSAR/QSPR study, topological indices are utilized to guess the bioactivity of chemical compounds. In this paper, we study the QSPR analysis of selected distance and degree-distance based topological indices. Our study reveals some important results which help us to characterize the useful topological indices based on their
Shirakol, Shailaja, Kalyanshetti, Manjula, Hosamani, Sunilkumar M.   +2 more
openaire   +1 more source

Quantitative Structure-Property Relationships (QSPR) to Predict Surface Tension and Electrical Conductivity of Ionic Liquid Propellants

, 2023
Quantitative structure property relationships (QSPR) mine data sets of experimentally measured properties to predict different material properties through mathematical regression and machine learning.
Steven D., Chambreau, Debasis, Sengupta, David A., Newsome, Ghanshyam L., Vaghjiani, Daniel , Yos   +4 more
core   +1 more source

Simplex representation of molecular structure as universal QSAR/QSPR tool.  [PDF]

, 2021
We review the development and application of the Simplex approach for the solution of various QSAR/QSPR problems. The general concept of the simplex method and its varieties are described.
Artemenko, A., Ognichenko, L., Sessions, Z. L., Muratov, E. N., Kuz’min, V., Hromov, A., Stelmakh, S., Kosinskaya, A.   +7 more
core   +1 more source

Partial Least Square and Hierarchical Clustering in ADMET Modeling: Prediction of Blood – Brain Barrier Permeation of α-Adrenergic and Imidazoline Receptor Ligands

Journal of Pharmacy & Pharmaceutical Sciences, 2013
PURPOSE. Rate of brain penetration (logPS), brain/plasma equilibration rate (logPS-brain), and extent of blood-brain barrier permeation (logBB) of 29 α-adrenergic and imidazoline-receptors ligands were examined in Quantitative-Structure-Property ...
Katarina Nikolic, Slavica Filipic, Adam Smoliński, Roman Kaliszan, Danica Agbaba   +4 more
doaj   +1 more source

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

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

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

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, EarlyView.
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

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
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