منابع مشابه
QSPR designer – a program to design and evaluate QSPR models. Case study on pKa prediction
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. It is often of interest to study the correlations between descriptors and properties using multili...
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In most of the developing countries, the metropolitan organizations do not assess the safety consequences of alternative transportation systems and one of the reasons is the lack of suitable methodology. The goal of this paper is to develop practical tools for assessing safety consequences of arterial roads in the context of long-term urban transportation plans in Dhaka city, the capital of Ban...
متن کاملPrediction of Physico-Chemical Properties for REACH Based on QSPR Models
Prediction of Physico-Chemical Properties for REACH Based on QSPR Models Guillaume Fayet, Patricia Rotureau, Vinca Prana, Carlo Adamo INERIS, Parc Technologique Alata, BP2, 60550 Verneuil-en-Halatte, France Laboratoire d’Electrochimie, Chimie des Interfaces et Modélisation pour l’Energie, CNRS UMR-7575, Chimie ParisTech, 11 rue P. et M. Curie, 75231 Paris, France Institut Universitaire de Franc...
متن کاملPrediction of aqueous solubility based on large datasets using several QSPR models utilizing topological structure representation.
Several QSPR models were developed for predicting intrinsic aqueous solubility, S(o). A data set of 5,964 neutral compounds was sub-divided into two classes, aromatic and non-aromatic compounds. Three models were created with different methods on both data sets: two regression models (multiple linear regression and partial least squares) and an artificial neural network model. These models were...
متن کامل10. QSPR models for cerebral cortex co-activation networks
Humberto González-Díaz, Santiago Vilar, Daniel Rivero Enrique Fernández-Blanco, Ana Porto and Cristian Robert Munteanu Department of Microbiology & Parasitology, Faculty of Pharmacy University of Santiago de Compostela, Santiago de Compostela, 15782, Spain National Institutes of Health, DHHS, Bethesda, Maryland 20892, USA Department of Information and Communication Technologies, Computer Scienc...
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ژورنال
عنوان ژورنال: Journal of Theoretical Chemistry
سال: 2014
ISSN: 2356-7686,2314-6184
DOI: 10.1155/2014/520652