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  • License: Freeware
  • Last update: 6 years ago
  • Total downloads: 404
  • Price: Free |
  • Operating system: Linux, Mac OS X, Win All, BSD, Solaris
  • Publisher: Andrew Mercader
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scripts default iconQSAR/QSPR Search Algorithms Toolbox (Scripts) Publisher's description

In this submission we present the code of the Replacement Method (RM) [1-4] and Enhanced Replacement Method (ERM)[5], that were proposed some time ago by our group

In this submission we present the code of the Replacement Method (RM) [1-4] and Enhanced Replacement Method (ERM)[5], that were proposed some time ago by our group. Both methods produce linear regression QSPR-QSAR models that are quite close the FS (full search) ones with much less computational work. These techniques approach the minimum of S by judiciously taking into account the relative errors of the coefficients of the least-squares model given by a set of d descriptors d={X1,X2,В…,Xd}. The RM gives models with better statistical parameters than the Forward Stepwise Regression procedure and similar ones to the more elaborated Genetic Algorithms, ERM leads to even better statistical parameters.

1. Duchowicz, P.R., E.A. Castro, F.M. FernГЎndez, and M.P. GonzГЎlez, A New Search Algorithm of QSPR/QSAR Theories: Normal Boiling Points of Some Organic Molecules. Chem. Phys. Lett., 2005. 412: p. 376-380.
2. Duchowicz, P.R., E.A. Castro, and F.M. FernГЎndez, Alternative Algorithm for the Search of an Optimal Set of Descriptors in QSAR-QSPR Studies. MATCH Commun. Math. Comput. Chem., 2006. 55: p. 179-192.
3. Duchowicz, P.R.F., M.; Caballero, J.; Castro, E. A.; FernГЎndez, F. M., QSAR of Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase. Bioorg. Med. Chem., 2006. 14: p. 5876-5889.
4. Helguera, A.M., P.R. Duchowicz, M.A.C. PГ©rez, E.A. Castro, M.N.D.S. Cordeiro, and M.P. GonzГЎlez, Application of the Replacement Method as Novel Variable Selection Strategy in QSAR. 1. Carcinogenic Potential. Chemometr. Intell. Lab., 2006. 81: p. 180-187.
5. Mercader, A.G., P.R. Duchowicz, F.M. Fernandez, and E.A. Castro, Modified and enhanced replacement method for the selection of molecular descriptors in QSAR and QSPR theories. Chemom. Intell. Lab. Syst. , 2008(in press, doi:10.1016/j.chemolab.2008.02.005).

System Requirements:

MATLAB 5.2 (R10)
Program Release Status: Major Update
Program Install Support: Install and Uninstall

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