Computer-aided drug design (CADD) is an exciting and diverse discipline where various aspects of applied and basic research merge and stimulate each other. The latest technological advances (QSAR/QSPR, structure-based design, combinatorial library design, cheminformatics & bioinformatics); the growing number of chemical and biological databases; and an explosion in currently available software ...

Abstract Chemical graph theory is one of the important fields in mathematical chemistry which provides a useful tool called topological indices transforms chemical structure molecule into numerical value. Topological are used to investigate physicochemical properties, pharmaco‐kinetic biological activity quantitative property relationship (QSPR) and structure–activity relationship. The most lif...

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...

With the popularization, in-depth development and application of Internet, microblogs have become a mainstream social network platform. Several studies on networks conducted researches, user influence evaluation is an important research hotspot. Most existing calculate by improving PageRank achieved certain results. However, these ignored fusion users' interest theme similarity information diss...

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...