Computer software topological descriptors

Figure 6.14 Bar graph comparing the analysis All calculations were performed on a 2.5 GHz capacity, in number of ligands bite angles and desktop computer (analysis capacity will flexibility ranges calculated per hour, using improve with better computers and software, topological descriptors (2D), and 3D descriptors but the 2D/3D cost-effectiveness ratio will based on MM force fields, semi-empirical remain constant).

Norinder and Haeberlein (unpublished results) have developed a model based on the Palm dataset [2] using rapidly computable 2D-based descriptors, among them a number of topological indices, using an in-house AstraZeneca software package called SaSA [35], and with the good quality (Table 16.7). 

Therefore, similar to the attempts made to estimate vapor pressure (Section 4.4) there have been a series of quite promising approaches to derive topological, geometric, and electronic molecular descriptors for prediction of aqueous activity coefficients from chemical structure (e.g., Mitchell and Jurs, 1998 Huibers and Katritzky, 1998). The advantage of such quantitative structure property relationships (QSPRs) is, of course, that they can be applied to any compound for which the structure is known. The disadvantages are that these methods require sophisticated computer software, and that they are not very transparent for the user. Furthermore, at the present stage, it remains to be seen how good the actual predictive capabilities of these QSPRs are. 

Ivanciuc, O. and Devillers, J. (2000). Algorithms and Software for the Computation of Topological Indices and Structure-property Models. In Topological Indices and Related Descriptors in QSAR and QSPR (Devillers, J. and Balaban, A.T, eds.), Gordon Breach, Amsterdam (The Netherlands), pp. 779-804. 

O. Ivanciuc and J. Devillers, Algorithms and software for the computation of topological indices and structure-property models, in Topological indices and related descriptors in QSAR and QSPR, ed. J. Devillers and A.T. Balaban, Gordon Breach, Amsterdam, 1999, pp. 779-804. 

MOE Chemical Computing Group Calculates over 600 molecular descriptors including topological indices, structural keys. E-state indices, physical properties (such as LogP, molecular weight and molar refractivity), topological polar surface area (TPSA) and CCG s VSA descriptors http //www.chem-comp.com/software-chem.htm... 

---