Quantitative structure-property relationship (QSPR) study for the degradation of dye wastewater by Mo-Zn-Al-O catalyst [PDF]
, 2016 Quantitative structure-property relationships (QSPR) between the structure of dyes and the discoloration rate of dyes were established to predict the discoloration rate of dyes in catalytic wet air oxidation (CWAO) process. The DFT-based quantum chemical
Zhu, Run-liang +4 more
core +1 more source
Zhejiang Daxue xuebao. Lixue ban, 2005 利用多元线性回归和偏最小二乘分析方法，研究分子表面静电势参数，VolSurf参数与双十四酰基磷脂酰基胆碱(DMPC)-水分配系数之间的定量结构-性质关系(QSPR)，均得到较好的结果.分子表面静电势参数分析表明化合物分子表面上负的静电势越分散，越倾向于分配在水相中；与水分子的作用越强，越有利于分配在水相中.此外，具有较大体积和偶极密度的分子倾向于分配在弱极性相中.VolSurf参数分析表明大体积的分子易于分配在DMPC中;分子表面亲水区域较大的分子则倾向于分配在水相中 ...
HUGui-xiang(胡桂香) +5 more
doaj +1 more source
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
Topological indices of novel drugs used in blood cancer treatment and its QSPR modeling
AIMS Mathematics, 2022 A topological index is a real number obtained from the chemical graph structure. It can predict the physicochemical and biological properties of many anticancer medicines like blood, breast and skin cancer.
Sumiya Nasir +3 more
semanticscholar +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 Modeling with Topological Indices of Some Potential Drug Candidates against COVID‐19
Journal of mathematics, 2022 COVID‐19, which has spread all over the world and was declared as a pandemic, is a new disease caused by the coronavirus family. There is no medicine yet to prevent or end this pandemic.
Özge Çolakoğlu
semanticscholar +1 more source
GTI-space : the space of generalized topological indices [PDF]
, 2008 A new extension of the generalized topological indices (GTI) approach is carried out torepresent 'simple' and 'composite' topological indices (TIs) in an unified way.
Matamala, A.R. +5 more
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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