Results 211 to 220 of about 11,635 (258)

Development of QSPR Strategy for the Solubility Prediction

Current Computer-Aided Drug Design, 2018
QSPR modelling is one of the major computational tools used to correlate molecular characteristics with physiochemical properties of molecules. In present work, QSPR models are formed using AIC and VIF multicollinearity indicators for descriptors selection taking solubility data of Paclitaxel prodrugs. Geometry optimization of these Paclitaxel prodrugs
Nupur S, Munjal, Manu, Sharma, Tiratha Raj, Singh   +2 more
openaire   +2 more sources

QSPR analysis of anti‐asthmatic drugs using some new distance‐based topological indices: A comparative study

International Journal of Quantum Chemistry
Asthma is a widespread disease that has affected more than 300 million people worldwide. There is no efficient or preventive treatment for this disease yet.
Deepa Balasubramaniyan, Natarajan Chidambaram, V. Ravi, M. K. Siddiqui   +3 more
semanticscholar   +1 more source

QSPR for the prediction of critical micelle concentration of different classes of surfactants using machine learning algorithms.

Journal of Molecular Graphics and Modelling
The determination of the critical micelle concentration (CMC) is a crucial factor when evaluating surfactants, making it an essential tool in studying the properties of surfactants in various industrial fields.
Nada Boukelkal, S. Rahal, R. Rebhi, M. Hamadache   +3 more
semanticscholar   +1 more source

Analysis and refinement of the targeted QSPR method

Computers & Chemical Engineering, 2008
Abstract The targeted quantitative structure–property relationship (TQSPR) method of Brauner et al. [Brauner, N., Stateva, R. P., Cholakov, G. St., & Shacham, M. (2006). A structurally “targeted” QSPR method for property prediction. Industrial & Engineering Chemistry Research, 45, 8430–8437] is analyzed in this study with respect to its various ...
Olaf Kahrs, Neima Brauner, Georgi St. Cholakov, Roumiana P. Stateva, Wolfgang Marquardt, Mordechai Shacham   +5 more
openaire   +1 more source

A QSPR for the plasticization efficiency of polyvinylchloride plasticizers

Journal of Molecular Graphics and Modelling, 2008
A simple quantitative structure property relationship (QSPR) for correlating the plasticization efficiency of 25 polyvinylchloride (PVC) plasticizers was obtained using molecular modeling. The plasticizers studied were-aromatic esters (phthalate, terephthalate, benzoate, trimellitate), aliphatic esters (adipate, sebacate, azelate), citrates and a ...
Mridula, Chandola, Sujata, Marathe
openaire   +2 more sources

QSPR for Nonionic Surfactants

Journal of Dispersion Science and Technology, 2007
A quantitative structure property relationship; QSPR was preformed as a means to predict critical micelle concentration of nonionic surfactants via correlating properties to parameters calculated from molecular structure. Such parameters; molecular weight, M w , hydrophobic‐hydrophilic fragments molecular weight ratio, χ, polarizability, α, partition ...
openaire   +1 more source

Automated QSPR through Competitive Workflow

Journal of Computer-Aided Molecular Design, 2005
This paper describes a novel software architecture, Competitive Workflow, which implements workflow as a distributed and competitive multi-agent system. The implementation of a competitive workflow architecture designed to model important computer-aided molecular design workflows, the Discovery Bus, is described.
Leahy DE, Cartmell J, Enoch S, Krstajic D, Bowen J   +4 more
openaire   +3 more sources

QSPR modeling of UV absorption intensities

Journal of Computer-Aided Molecular Design, 2007
Literature UV absorption intensities at 260 nm and 25 degrees C in water of a diverse set of 805 organic compounds when analyzed by CODESSA Pro software using an initial pool of 800 + descriptors provide a significant QSPR correlation (R (2) = 0.692). Concurrently, a neural networks approach was used to develop a corresponding nonlinear model.
Alan R. Katritzky, Svetoslav H. Slavov, Dimitar A. Dobchev, Mati Karelson   +3 more
openaire   +2 more sources

Multimolecular polyhedra and QSPR

Journal of Mathematical Chemistry, 2014
zbMATH Open Web Interface contents unavailable due to conflicting licenses.
openaire   +1 more source

QSPR prediction of densities of organic liquids

Computers & Chemistry, 1999
Abstract A general quantitative structure properly relationship (QSPR) treatment of a data set incorporating 303 individual structures (containing C, H, N, O, S, F, Cl, Br and I) from a wide cross section of classes of organic liquids has given an excellent two-parameter correlation for densities (R2=0.9749, s2=0.0021 for ρ20).
Mati Karelson, Anti Perkson
openaire   +1 more source