The ISIDA/QSPR program realizes Multiple Linear Regression Analysis (MLR) and Substructural Molecular Fragments (SMF) for QSPR and QSAR modelling and prediction of physical, chemical and biological properties.

As initial data, ISIDA/QSPR uses known experimental values of modelling property for training set of chemical compounds. Substructural molecular fragments as subgraphs of molecular graphs of the compounds are descriptors (independent variables) in QSPR models. As a rule, shortest topological paths are applied. A fragment occurrence is a descriptor value. The descriptors are derived solely from 2D chemical structures.

Original combined forward and backward stepwise techniques are applied for selections of the most pertinent variables from initial pools of the SMF descriptors.

ISIDA/QSPR generates many MLR models ; each of them corresponds to applied type of the SMF descriptors and the stepwise techniques. For reliable predictions of the properties, a consensus model is used. The consensus model combines the predictions issued from many individual models. The program computes the property as an arithmetic mean of values obtained with a collection of selected on training stage individual models excluding those leading to outlying values, and taking into account an applicability domain of each individual model.

The ISIDA/QSPR program is a part of the ISIDA project. ISIDA is a collaborative project between the Laboratory of Chemoinformatics by Prof. Alexandre Varnek (Laboratoire d’Infochimie, UMR 7140 CNRS, Universite de Strasbourg, 4, rue B.Pascal, Strasbourg, 67000, France) and Dr. Vitaly Solov’ev (Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, Leninskiy prospect, 31a, 119991, Moscow, Russian Federation).

ISIDA/QSPR includes :

The EdiSDF editor for visualization and edition of Structure-Data Files (SDF) of chemical 2D and 3D formulae. SDF is data input format for the ISIDA/QSPR program.
The FMF program for predictions of physical, chemical and biological properties using developed ISIDA/QSPR models.
The MolFrag tools for the analysis of substructural molecular fragments (SMF) and their contributions.

ISDA QSPR on the original author website (Dr. Vitaly P. Solov’ev)

Screenshots of results


Windows 32 & 64 bits


Unpack the archive containing the directory of the ISIDA_QSPR program. For Windows 7 and Windows Vista, it is strongly recommended to use of non-system disk for the ISIDA_QSPR directory. See ISIDA_QSPR_Manual.doc as help file inside the ISIDA_QSPR directory.

Help : QSPR models on fragment descriptors


V. P. Solov’ev, A. Varnek


  1. Solov’ev V., Sukhno I., Buzko V., Polushin A., Marcou G., Tsivadze A., Varnek A. Stability Constants of Complexes of Zn2+, Cd2+, and Hg2+ with Organic Ligands : QSPR Consensus Modeling and Design of New Metal Binders. J. Incl. Phenom. Macrocycl. Chem., 2011, DOI 10.1007/s10847-011-9978-6
  2. Solov’ev V., Oprisiu I., Marcou G., Varnek A. Quantitative Structure_Property Relationship (QSPR) Modeling of Normal Boiling Point Temperature and Composition of Binary Azeotropes. Ind. Eng. Chem. Res., 2011, 50, No. 24, pp 14162–14167.
  3. Varnek A., Solov’ev V. Quantitative Structure-Property Relationships in solvent extraction and complexation of metals. Rev. in Book : Ion Exchange and Solvent Extraction, A Series of Advances. Vol. 19, P. 319-358. A. K. Sengupta and B. A. Moyer, Eds., CRC Press, Taylor and Francis Group : Boca Raton, 2009, 679 pp.
  4. Solov’ev, V. P. ; Varnek, A. A. ; Wipff, G. Modelling of Ion Complexation and Extraction Using Substructural Molecular Fragments. J. Chem. Inf. Comput. Sci., 2000, 40, P. 847-858.
  5. Varnek, A. A. ; Wipff, G. ; Solov’ev, V. P. Towards an Information System on Solvent Extraction. J. Solvent Extr. Ion. Exch., 2001, 19, No. 5, P.791-837.
  6. Varnek, A. A. ; Wipff, G. ; Solov’ev, V. P., Solotnov A.F. Assessment of The Macrocyclic Effect for The Complexation of Crown-Ethers with Alkali Cations Using the Substructural Molecular Fragments Method. J. Chem. Inf. Comput. Sci., 2002, 42, No. 4, P. 812-829.
  7. Solov’ev, V. P. ; Varnek, A. Anti-HIV Activity of HEPT, TIBO and Cyclic Urea Derivatives : Structure-Property Studies, Focused Combinatorial Library Generation and Hits Selection Using Substructural Molecular Fragments Method. J. Chem. Inf. Comp. Sci., 2003, 43, No. 5, P. 1703-1719.
  8. Katritzky, A.R. ; Fara, D.C. ; Yang, H. ; Karelson, M. ; Suzuki, T. ; Solov’ev, V.P. ; Varnek A. Quantitative Structure-Property Relationship Modeling of ?-Cyclodextrin Complexation Free Energies. J. Chem. Inf. Comput. Sci. 2004, 44, No. 2, 529-541.
  9. Varnek, A. ; Fourches, D. ; Solov’ev, V. P. ; Baulin, V. E. ; Turanov, A. N. ; Karandashev, V. K. ; Fara, D. ; Katritzky, A. R. « In Silico » Design of New Uranyl Extractants Based on Phosphoryl-Containing Podands : QSPR Studies, Generation and Screening of Virtual Combinatorial Library and Experimental Tests. J. Chem. Inf. Comput. Sci., 2004, 44, No. 4, 1365-1382.
  10. Solov’ev, V. P. ; Varnek, A. A. Structure-Property Modeling of Metal Binders Using Molecular Fragments. Russ. Chem. Bull., Internat. Edit. (in Russ. : Izv. Akad. Nauk. Ser. Khim., 2004, No. 7, pp. 1380-1391) 2004, 53, 1434-1445.
  11. Varnek, A. ; Solov’ev, V. P. « In Silico » Design of Potential Anti-HIV Actives Using Fragment Descriptors. Combinatorial Chem. High Throughput Screening, 2005, 8, No. 5, 403-416.
  12. Varnek, A. ; Fourches, D. ; Hoonakker, F. ; Solov’ev, V. P. Substructural fragments : an universal language to encode reactions, molecular and supramolecular structures. J. Computer-Aided Mol. Design, 2005, 19, 693-703.
  13. Katritzky, A. R. ; Kuanar, M. ; Fara, D. C. ; Karelson, M. ; Acree, W. E. Jr. ; Solov’ev, V. P. ; Varnek, A. QSAR modeling of blood:air and tissue:air partition coefficients using theoretical descriptors. Bioorg. Med. Chem.,2005, 13, 6450-6463.
  14. Tetko, I. V. ; Solov’ev, V. P. ; Antonov, A. V. ; Yao, X. ; Doucet, J. P. Fan, B. ; Hoonakker, F. ; Fourches, D. ; Jost, P. ; Lachiche, N. ; Varnek, A. Benchmarking of Linear and Nonlinear Approaches for Quantitative Structure-Property Relationship Studies of Metal Complexation with Ionophores. J. Chem. Inf. Model., 2006, 46, No. 2, 808-819.
  15. Katritzky, A. R. ; Dobchev, D. A. ; Fara, D. C. ; Hur, E. ; Tamm, K. ; Kurunczi, L. ; Karelson, M. ; Varnek, A. ; Solov’ev, V. P. Skin Permeation Rate as a Function of Chemical Structure. J. Med. Chem., 2006, 49, No. 11, 3305-3314.
  16. Katritzky, A. R. ; Kuanar, M. ; Slavov, S. ; Dobchev, D. A. ; Fara, D. C. ; Karelson, M. ; William, E. ; Acree, W. E. Jr. ; Solov’ev, V. P. ; Varnek, A. Correlation of Blood — Brain Penetration Using Structural Descriptors. Bioorg. Med. Chem., 2006, 14, No. 14, 4888-4917.
  17. Solov’ev, V. P. ; Kireeva, N. V. ; Tsivadze, A. Yu. ; Varnek, A. A. Structure-Property Modeling of the Complexation of Strontium with Organic Ligands in Water. Zh. Structur. Khimii (Rus.), 2006, 47, No. 2, 303-317.
  18. Varnek, A. ; Fourches, D. ; Sieffert, N. ; Solov’ev, V. P. ; Hill, C. ; Lecomte, M. QSPR Modeling of the AmIII / EuIII Separation Factor : How Far Can We Predict ? Solv. Extr. Ion Exch., 2007, 25, No. 1, P. 1-26.
  19. Varnek, A. ; Kireeva, N. ; Tetko, I. V. ; Baskin, I. I. ; Solov’ev, V. P. Exhaustive QSPR Studies of Large Diverse Set of Ionic Liquids : How Accurately Can We Predict the Melting Point ? J. Chem. Inf. Model., 2007, 47, No. 3, P. 1111-1122.
  20. Horvath D., Bonachera F., Solov’ev V., Gaudin C., Varnek A. Stochastic versus Stepwise Strategies for Quantitative Structure — Activity Relationship Generations. — How Much Effort May the Mining for Successful QSAR Models Take ? J. Chem. Inf. Model., 2007, 47, No. 3, P. 927-939.
  21. Varnek A. ; Fourches D. ; Solov’ev V. ; Klimchuk O. ; Ouadi A. ; Billard I. Successful « In Silico » Design of New Efficient Uranyl Binders. Solv. Extr. Ion Exch., 2007, 25, No. 4, P. 433-462.
  22. Varnek A., Fourches D., Horvath D., Klimchuk O., Gaudin С., Vayer P., Solov’ev V., Hoonakker F., Tetko I. V., Marcou G. ISIDA — Platform for Virtual Screening Based on Fragment and Pharmacophoric Descriptors. Cur. Computer-Aided Drug Design, 2008, 4, No. 3, P. 191-198.
  23. Varnek A., Fourches D., Kireeva N., Klimchuk O., Marcou G., Tsivadze A., Solov’ev V. Computer-Aided Design of New Metal Binders. Radiochim. Acta, 2008, 96, P. 505-511.


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