Artificial Neural Network and Support Vector Regression Applied in Quantitative Structure-property Relationship Modelling of Solubility of Solid Solutes in Supercritical CO2 [PDF]
Kemija u Industriji, 2020 In this study, the solubility of 145 solid solutes in supercritical CO2 (scCO2) was correlated using computational intelligence techniques based on Quantitative Structure-Property Relationship (QSPR) models.
Mohammed Moussaoui +3 more
doaj +1 more source
Tribology Online, 2010 Blending an optimum amount of friction modifiers into lubricant is one of the important measures to reduce fuel consumption induced by the frictional loss for automobiles.
Hiroaki Koshima +4 more
doaj +1 more source
Inhibitory Effect of Some Methylxanthines on Copper Corrosion in 1M HNO3: Experimental, DFT and QSPR Studies [PDF]
Journal of Pure and Applied Chemistry Research, 2021 Inhibition corrosion of metals by using organic compounds has become an unavoidable means. So, in this work, the effect of methylxanthines on copper corrosion inhibition in 1M HNO3 was investigated by mass loss measurements and by two theoretical ...
Victorien Kouakou +3 more
doaj
Study of Factors Influencing High-Temperature Detergency of Alkylated Phenyl Salicylates
Tribology Online, 2008 Lubricants with longer drain interval should be easy to maintain, economical, and environment friendly. Compact and high-performance machines require high-performance lubricants.
Hiroaki Koshima +2 more
doaj +1 more source
QSPR Study on the permeability of drugs across Caco-2 monolayer(药物对Caco-2单细胞层穿透性的QSPR研究)
Zhejiang Daxue xuebao. Lixue ban, 2009 Caco-2单细胞层用于模拟或预测体内小肠吸收均较剥离的小肠膜效果好.利用偏最小二乘分析方法研究Vol Surf参数与药物透过Caco-2单细胞层的渗透系数之间的定量结构-性质关系(QSPR),得到较好的结果(r2 = 0.95,q2=0.75).对其它类药物的预测结果表明,用结构不同的化合物所建立的模型对肽类药物以及同系物分子均有一定的预测能力,但是当分子的柔性键多,可能形成分子内氢键时,模型的预测能力大大下降.参数分析表明对Caco-2单细胞层渗透性高的药物分子必须具有合适的氢键给体和受体 ...
HUGui-xiang(胡桂香) +3 more
doaj +1 more source
Quantitative relationships for the prediction of the vapor pressure of some hydrocarbons from the van der Waals molecular surface [PDF]
Journal of the Serbian Chemical Society, 2015 A quantitative structure - property relationship (QSPR) modeling of vapor pressure at 298.15 K, expressed as log (VP / Pa) was performed for a series of 84 hydrocarbons (63 alkanes and 21 cycloalkanes) using the van der Waals (vdW) surface area,
Olariu Tudor +5 more
doaj +1 more source
Development of remediation technologies for organic contaminants informed by QSAR/QSPR models
Environmental Advances, 2021 Release of persistent organic pollutants (POPs) into the environmental media causes serious environmental and health implications. Experimental studies along with quantitative structure activity/property relationship (QSAR/QSPR) models are used to ...
Aryan Samadi +2 more
doaj +1 more source
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 TechnologicaThe estimation of ecotoxicity and bioaccumulation of compounds as pesticide candidates is an important step in the estimation of their potential practical use.
Kovačević Strahinja +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 +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 +4 more
wiley +1 more source