QSPR designer – a program to design and evaluate QSPR models. Case study on pKaprediction [PDF]
Journal of Cheminformatics, 2011 Nowadays, a large amount of experimental and predicted data about the 3D structure of organic molecules and biomolecules is available. Advanced computational methods and high performance computers allow us to obtain large sets of descriptors that can be used to estimate physicochemical properties.
Skřehota, O +6 more
openaire +1 more source
A simple 2D-QSPR model for the prediction of Setschenow constants of organic compounds
Macedonian Journal of Chemistry and Chemical Engineering, 2016 A quantitative structure-property relationship (QSPR) analysis of the Setschenow constants (Ksalt) of organic compounds in a sodium chloride solution was carried out using only two-dimensional (2D) descriptors as input parameters.
Qi Xu, Lingling Fan, Jie Xu
doaj +1 more source
Gas phase carbon acidity and correlations with aqueous pK~a~ values: A comparison of B3LYP/6-311++G(d,p), Gaussian-4 (G4), and experimental approaches [PDF]
, 2010 Gas phase standard state (298.15 K, 1 atm) calculations were conducted at the B3LYP/6-311++G(d,p) density functional and the Gaussian-4 (G4) composite method levels of theory to estimate the acidity of various carbon acids.
Kaya Forest, Sierra Rayne
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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
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
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
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
Predicting Skin Permeability by means of Computational Approaches : Reliability and Caveats in Pharmaceutical Studies [PDF]
, 2019 © 2019 American Chemical Society.The skin is the main barrier between the internal body environment and the external one. The characteristics of this barrier and its properties are able to modify and affect drug delivery and chemical toxicity parameters.
Almerico, Anna Maria +5 more
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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
Computer Aided Aroma Design. I. Molecular knowledge framework [PDF]
, 2008 Computer Aided Aroma Design (CAAD) is likely to become a hot issue as the REACH EC document targets many aroma compounds to require substitution. The two crucial steps in CAMD are the generation of candidate molecules and the estimation of properties ...
Floquet, Pascal +5 more
core +3 more sources