Insubria QSAR PaDEL-Descriptor model for prediction of Endocrine Disruptors Chemicals (EDC) Estrogen Receptor (ER)-binding affinity. 1.2.Other related models: J.Li and P.Gramatica. The importance of molecular structures, endpoints’ values, and predictivity parameters in QSAR research: QSAR analysis of a series of estrogen receptor binders, Mol. Divers. 14, 2010, pp 687-696. [8] 1.3.Software cod...

The basic idea underlying similarity searching is the similar property principle, which states that structurally similar molecules will exhibit similar physicochemical and biological properties. In this paper a new language for writing 2D molecular descriptor based on outline shape (LWDOSM) is introduced. LWDOSM is a new method of obtaining a rough description of 2D molecular structure from its...

Missing data imputation is an important research topic in data mining. Large-scale Molecular descriptor data may contains missing values (MVs). However, some methods for downstream analyses, including some prediction tools, require a complete descriptor data matrix. We propose and evaluate an iterative imputation method MiFoImpute based on a random forest. By averaging over many unpruned regres...

Structure-odour relationship analyses using hierarchical clustering were carried out on a diverse dataset of 47 molecules. These molecules were divided into seven odour categories: ambergris, bitter almond, camphoraceous, rose, jasmine, muguet, and musk. The alignment-independent descriptor EVA (EigenVAlue) was used as the molecular descriptor. The results were compared with those of another ki...

the aim of this paper is to analyze the undamped second order descriptor systems to show the possibility of transform an undamped second order descriptor system to a pure first order descriptor system ,on different ways, while stating some of its benefits. meanwhile we will introduce pure first order systems and undamped second order systems and indicate that under some assumptions every undamp...

the present study is to study linear free energy relationships (lfers) for dechlorination ratesin cement/fe(ii) slurries of eight chlorinated hydrocarbons including carbon tetrachloride, chloroform produced from carbon tetrachloride, 1,1,1-trichloroethane, trichloroethylene produced from 1,1,2,2-tetrachloroethane, tetrachloroethylene, trichloroethylene, 1,1-dichloroethylene, and vinyl chloride,...

We report a systematic comparison of the steric properties of different stereoselective olefin polymerization catalysts using the percentage of buried volume, %V(Bur), as a molecular descriptor. For the first time, isoselective and syndioselective group 4 metallocenes are compared with group 4 isoselective phenoxy-amine and group 4 syndioselective phenoxy-imine catalysts using the same molecula...

Insubria QSAR PaDEL-Descriptor model for prediction of Esters toxicity in Daphnia magna 1.2.Other related models: E.Papa, F. Battaini, P.Gramatica. Ranking of aquatic toxicity of esters modelled by QSAR, Chemosphere (58), 2005, 559-570.[9] 1.3.Software coding the model: [1]PaDEL-Descriptor 2.18 A software to calculate molecular descriptors and fingerprints http://padel.nus.edu.sg/software/padel...