A new software package, MOLGEN-QSPR, for the exploration of quantitative structure property relationships is introduced. The input of MOLGEN-QSPR is a set of chemical compounds given as molecular graphs together with values for a continuous target variable representing the physicochemical properties under consideration. The QSPR search consists of three principle steps: structure preprocessing, descriptor computation, regression analysis. Property values can be input from tabulator separated ASCII tables as written by EXCEL or added manually in the program’s graphical interface. Currently, MOLGEN-QSPR provides 705 built-in descriptors of various types.
Keywords for this software
References in zbMATH (referenced in 3 articles , 1 standard article )
Showing results 1 to 3 of 3.
- Gugisch, Ralf; Kerber, Adalbert; Laue, Reinhard; Meringer, Markus; Rücker, Christoph: History and progress of the generation of structural formulae in chemistry and its applications (2007)
- Braun, J.; Kerber, A.; Meringer, M.; Rücker, C.: Similarity of molecular descriptors: the equivalence of Zagreb indices and walk counts (2005)
- Kerber, A.; Laue, R.; Meringer, M.; Rücker, C.: MOLGEN-QSPR, a software package for the study of quantitative structure property relationships (2004)
Further publications can be found at: http://molgen.de/?src=documents/publications