Validation subset selections for extrapolation oriented QSPAR models

Molecular Diversity

Volumn 7, Issue 1, 2003, Pages 37-43

  Szántai Kis, Csaba ^a   Kövesdi, István ^b,c   Kéri, György ^a,c   Orfi, László ^a,c  

^a SEMMELWEIS UNIVERSITY   (Hungary)

^b EGIS PHARMACEUTICALS LTD   (Hungary)

^c Vichem Chemie Ltd   (Hungary)

Author keywords

External validation; Extrapolation; Perimeter oriented selection; Prediction; QSAR

Indexed keywords

ARTICLE; COMPUTER MODEL; CONTROLLED STUDY; PERIMETER; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SCREENING; SOLUBILITY; VALIDATION PROCESS;

COMPUTER SIMULATION; MODELS, THEORETICAL; PREDICTIVE VALUE OF TESTS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; REPRODUCIBILITY OF RESULTS;

EID: 18844475357     PISSN: 13811991     EISSN: None     Source Type: Journal    
DOI: 10.1023/B:MODI.0000006538.99122.00     Document Type: Article

References (17)

1. Wermuth, C.-G., Ganellin, C. R., Lindberg, P. and Mitscher, L. A., Glossary of terms used in medicinal chemistry, Pure Appl. Chem., 70 (1998) 1129-1143.
2. Orfi, L. and Kövesdi, I., Lead Search, Selection and Optimization in Silico (Virtual) Screening, in Kéri, G. and Tóth, I. (eds.), Molecular Pathomechanisms and New Trends in Drug Research, Taylor & Francis, London, 2003, pp 166-177, ISBN:0-415-27725-6.
3. Golbraikh, A. and Tropsha, A., Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection, Mol. Div., 5 (2000) 231-243.
4. Ran, Y., Jain, N. and Yalkowsky, S. H., Prediction of aqueous solubility of organic compounds by the general solubility equation (GSE), J. Chem. Inf. Comput. Sci., 41 (2001) 1208-1217.
5. Huuskonen, J., Marja Salo, M. and Taskinen, J., Aqueous solubility prediction of drugs based on molecular topology and neural network modeling, J. Chem. Inf. Comput. Sci., 38 (1998) 450-456.
6. Mitchell, B. E. and Jurs, P. C., Prediction of aqueous solubility of organic compounds from molecular structure, J. Chem. Inf. Comput. Sci., 38 (1998) 489-496.
7. McElroy, N. R. and Jurs, P. C., Prediction of aqueous solubility of heteroatom-containing organic compounds from molecular structure., J. Chem. Inf. Comput. Sci., 41 (2001) 1237-1247.
8. McFarland, J. W., Estimating the water solubilities of crystalline compounds from their chemical structures alone, J. Chem. Inf. Comput. Sci., 41 (2001) 1355-1359.
9. Yaffe, D., Cohen, Y., Espinosa, G., Arenas, A. and Giralt, F., A fuzzy ARTMAP based on quantitative structure-property relationships (QSPRs) for predicting aqueous solubility of organic compounds, J. Chem. Inf. Comput. Sci., 41 (2001) 1177-1207.
10. Huuskonen, J., Estimation of aqueous solubility for diverse set of organic compounds based on molecular topology, J. Chem. Inf. Comput. Sci., 40 (2000) 773-777.
11. DRAGON Web version 3.0, Talete srl., 1997-2003.
12. Snee, R. D., Validation of regression-models - methods and examples, Technometrics, 19 (1977) 415-428.
13. Johnson, M. E., Ylvisaker, D. and Moore, L., Minimax and maximin distance designs, J. Stat. Plan. Infer., 26 (1990) 131-148.
14. Erös, D., Kéri G., Kövesdi I., Szántai-Kis C., Mészáros G. and Orfi L., Comparison of predictive ability of water solubility QSPR models generated by MLR, PLS and ANN methods, in press, Mini Rew. in. Med. Chem. (2003).
15. Erös D., Kövesdi I., Orfi L., Takács-Novák K., Acsády G. and Kéri G., Reliability of logP predictions based on calculated molecular descriptors: A critical review, Curr. Med. Chem. 9 (2002) 1819-1829.
16. 3-DNET4W 1.1.36, Vichem Chemie Ltd., 1022 Budapest, Herman O u. 15, 2001-2003.
17. Kövesdi, I., Kéri, G. and Orfi, L., Method for Generating a Quantitative Structure Property Activity Relationship, WO 02/082329 (2001).