Estimation of influential points in any data set from coefficient of determination and its leave-one-out cross-validated counterpart

Journal of Computer-Aided Molecular Design

Volumn 27, Issue 10, 2013, Pages 837-844

  Tóth, Gergely ^a   Bodai, Zsolt ^a   Héberger, Károly ^b  

^a EÖTVÖS LORÁND UNIVERSITY   (Hungary)

^b INSTITUTE OF EXPERIMENTAL MEDICINE   (Hungary)

Author keywords

Coefficient of determination; Influence analysis; Leave one out cross validation; Prediction; Quantitative structure activity relationships; Training set

Indexed keywords

STATISTICAL METHODS;

COEFFICIENT OF DETERMINATION; CROSS VALIDATION; DATA SET; INFLUENCE ANALYSIS; LEAVE ONE OUT; LEAVE-ONE-OUT CROSS-VALIDATION; PREDICTIVE PERFORMANCE; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP; RESIDUAL SUM OF SQUARES; TRAINING SETS;

ABSTRACTING;

ARTICLE; DATA BASE; INFORMATION PROCESSING; MATHEMATICAL ANALYSIS; MATHEMATICAL COMPUTING; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STATISTICAL ANALYSIS; STATISTICAL MODEL; STATISTICAL PARAMETERS; VALIDATION PROCESS;

COMPUTER SIMULATION; DATA INTERPRETATION, STATISTICAL; MODELS, MOLECULAR; MODELS, THEORETICAL; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; REGRESSION ANALYSIS;

EID: 84890554121     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-013-9680-4     Document Type: Article

References (28)

1. Frank IE, Todeschini R (1994) The data analysis handbook, 1st edn. Elsevier, Amsterdam
2. Golbraikh A, Tropsha A (2002) J Mol Graph Model 20:269-276
3. Todeschini R, Consonni V, Mauri A, Pavan M (2004) Anal Chim Acta 515:199-208
4. Kubinyi H (2006) QSAR and molecular modelling in rational design of bioactive molecules. In: Yalcin I, Aki Sener E (eds) Proceedings of the 15th European symposium on QSAR and molecular modelling, Istanbul, Turkey, 2004. CADDD Society, Ankara, pp 30-33
5. Consonni V, Ballabio D, Todeschini R (2009) J Chem Inf Model 49:1669-1678
6. Roy PP, Paul S, Mitra I, Roy K (2009) Molecules 14:1660-1701
7. Consonni V, Ballabio D, Todeschini R (2010) J Chemom 24:194-201
8. Manvar AT, Pissurlenkar RRS, Virsodia VR, Upadhyay KD, Manvar DR, Mishra AK, Acharya HD, Parecha AR, Dholakia CD, Shah AK, Coutinhi EC (2010) Mol Divers 14:285-305
9. Golbraikh A, Shen M, Xiao Z, Xiao YD, Lee KH, Tropsha A (2003) J Comput Aided Mol Des 17:241-253
10. Cramer RD, Wendt B (2007) J Comput Aided Mol Des 21:23-32
11. Jiménez-Contreras E, Torres-Salinas D, Bailón-Moreno R, Ruiz-Baños R, Delgado-López-Cózar E (2008) Scientometrics 79:201-218
12. Doweyko AM (2008) J Comput Aided Mol Des 22:81-89
13. Chirico N, Gramatica P (2011) J Chem Inf Model 51:2320-2335
14. Chirico N, Gramatica P (2012) J Chem Inf Model 52:2044-2058
15. Roy K, Mitra I, Ojha PK, Kar S, Das RN, Kabir H (2012) Chemom Intell Lab Syst 118:200-210
16. Bagheri A, Midi H, Ganjali M, Eftekhari S (2010) Appl Math Sci 4:1367-1386
17. Cook DR, Weisberg S (1982) Residuals and influence regression. Chapman & Hall, New York
18. Chatterjee S, Hadi AS (1986) Stat Sci 1:379-416
19. Rousseeuw P, Hubert M (1997) Lab statistical procedures and related topics. In: Dodge Y (ed) Papers from the 3rd international conference on lab-norm related methods Neuchatel 1997, Ins. Math Stat. Hayward, pp 201-214
20. Belsley DA, Kuh E, Welsch RE (1980) Regression diagnostics: identifying influential data and sources of collinearity. Wiley, New York
21. Bevington PR (1969) Data reduction and error analysis for the physical sciences. McGraw-Hill Book Co., New York
22. van der Voet H (1999) J Chemom 13:195-208
23. Zhang X, Ding L, Sun Z, Song L, Sun T (2009) Chromatographia 70:511-518
24. Tetko IV, Gasteiger J, Todeschini R, Mauri A, Livingstone D, Ertl P, Palyulin VA, Radchenko EV, Zefirov NS, Makarenko AS, Tanchuk VY, Prokopenko VV (2005) J Comput Aid Mol Des 19:453-463
25. Dearden JC, Netzeva TI (2004) QSAR modelling of hERG potassium channel inhibition with low-dimensional descriptors. J Pharm Pharmacol 56(Suppl):S82-S82
26. Seipel HA, Kalivas JH (2004) J Chemom 18:306-311
27. Zhang L, Garcia-Munoz S (2009) Chemometr Intell Lab Syst 97:152-158
28. Fox J (2008) Applied regression analysis and generalized linear models, 2nd edn. SAGE Publications, Thousand Oaks