International Journal of Molecular Sciences ISSN 1422-0067 www.mdpi.com/journal/ijms Correction Correction: Vatani, A., et al. Prediction of Standard Enthalpy of Formation by a QSPR Model. Int. J. Mol. Sci. 2007, 8, 407-432. Ali Vatani, Mehdi Mehrpooya * and Farhad Gharagheizi Department of Chemical Engineering, Faculty of Engineering, University of Tehran, P.O.Box: 113654563, Tehran, Iran * Au...

An algorithm, MOLORD, is proposed for defining real number invariants for subgraphs of various sizes in molecular graphs. The algorithm is based on iterative line derivati ves and accounts for heteroatoms by means of their electronegativities. It can be used in topological equivalence perception as well as to provide local and global descriptors for QSPR or QSAR studies. The algorithm is implem...

In this paper, we defined a novel delta value di in molecular connectivity, and then obtained a novel kind of valence molecular connectivity index. The potential usefulness of the novel kind of valence molecular connectivity index in QSAR/QSPR is evaluated by its correlation with a number of molecules and by a favorable comparison with models based on molecular connectivity index. q 2003 Elsevi...

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. The descriptors appearing in these models are discu...

Daniel S. Murrell∗1,5, Isidro Cortes-Ciriano†2,5, Gerard J. P. van Westen, Ian P. Stott, Andreas Bender, Therese E. Malliavin, and Robert C. Glen Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Cambridge, United Kingdom. Unite de Bioinformatique Structurale, Institut Pasteur and CNRS UMR 3825, Structural Biology and Chemistry Department, 25-2...

In this article, we consider cross-validation of the quantitative structure-property relationship models for reactions and show that conventional k-fold (CV) procedure gives an ‘optimistically’ biased assessment prediction performance. To address issue, suggest two strategies model cross-validation, ‘transformation-out’ CV, ‘solvent-out’ CV. Unlike approach does not nature objects, proposed pro...

Quantitative structure-property relationships (QSPR) of critical temperatures with small numbers of physically significant molecular descriptors are developed using the CODESSA (comprehensive descriptors for structural and statistical analysis) technique. A highly significant one-parameter model correlates to the critical temperatures of 76 hydrocarbons at R2 ) 0.953. A successful three-paramet...