All you need is a prepared sdf-file with compounds and their property values.
In the framework of development of this project several github repositories were created:
Installation and short description of the main software tool is given in the manual
If you found bugs, have questions or propositions please don't hesitate to contact me - pavel_polishchuk@ukr.net
Installation | OS | Size | Comments |
---|---|---|---|
WinPython-32bit-3.5.5.7.zip | Windows | ~360 Mb | WinPython-32bit + all dependencies. Updated 02.05.2015. |
WinPython-64bit-3.5.5.7.zip | Windows | ~360 Mb | WinPython-64bit + all dependencies. Updated 02.05.2015. |
sirms-spci.zip | Windows, Linux | ~8 Mb | Main program. Version 0.1.5. Updated 09.05.2016. |
Example output
The paper which describes structural interpretation:
P. G. Polishchuk, V. E. Kuz'min, A. G. Artemenko and E. N. Muratov. Universal Approach for Structural Interpretation of QSAR/QSPR Models. Molecular Informatics 2013, 32, 843-853. - http://dx.doi.org/10.1002/minf.201300029
The paper which describes the integrated structural and physicochemical interpretation (SPCI) approach:
Polishchuk P, Tinkov O, Khristova T, Ognichenko L, Kosinskaya A, Varnek A, Kuz’min V. Structural and Physico-Chemical Interpretation (SPCI) of QSAR Models and Its Comparison with Matched Molecular Pair Analysis. Journal of Chemical Information and Modeling 2016, 56, 1455–1469 - http://dx.doi.org/10.1021/acs.jcim.6b00371