Samuli Petrus Korhonen

Summary

Affiliation: University of Kuopio
Country: Finland

Publications

  1. ncbi FLUFF-BALL, a template-based grid-independent superposition and QSAR technique: validation using a benchmark steroid data set
    Samuli Petrus Korhonen
    Department of Chemistry, University of Kuopio, PO Box 1627, FIN 70211, Kuopio, Finland
    J Chem Inf Comput Sci 43:1780-93. 2003
  2. ncbi Comparing the performance of FLUFF-BALL to SEAL-CoMFA with a large diverse estrogen data set: from relevant superpositions to solid predictions
    Samuli Petrus Korhonen
    Department of Chemistry, University of Kuopio, P O Box 1627, FIN 70211, Kuopio, Finland
    J Chem Inf Model 45:1874-83. 2005
  3. ncbi Improving the performance of SOMFA by use of standard multivariate methods
    S P Korhonen
    Department of Chemistry, University of Kuopio, P O Box 1627, FIN 70211, Kuopio, Finland
    SAR QSAR Environ Res 16:567-79. 2005
  4. ncbi Performance of multicomponent self-organizing regression (MCSOR) in QSAR, QSPR, and multivariate calibration: comparison with partial least-squares (PLS) and validation with large external data sets
    K Tuppurainen
    Department of Chemistry, University of Kuopio, PO Box 1627, Kuopio, Finland
    SAR QSAR Environ Res 17:549-61. 2006
  5. ncbi 4D prediction of protein (1)H chemical shifts
    Juuso Lehtivarjo
    Department of Biosciences, University of Kuopio, Kuopio, Finland
    J Biomol NMR 45:413-26. 2009

Detail Information

Publications5

  1. ncbi FLUFF-BALL, a template-based grid-independent superposition and QSAR technique: validation using a benchmark steroid data set
    Samuli Petrus Korhonen
    Department of Chemistry, University of Kuopio, PO Box 1627, FIN 70211, Kuopio, Finland
    J Chem Inf Comput Sci 43:1780-93. 2003
    ..Due to its high level of automation and high throughput, the FLUFF-BALL is highly suitable for use in drug design and in scanning of large molecular libraries...
  2. ncbi Comparing the performance of FLUFF-BALL to SEAL-CoMFA with a large diverse estrogen data set: from relevant superpositions to solid predictions
    Samuli Petrus Korhonen
    Department of Chemistry, University of Kuopio, P O Box 1627, FIN 70211, Kuopio, Finland
    J Chem Inf Model 45:1874-83. 2005
    ..The FLUFF-BALL method can be easily automated, and it is computationally light, providing thus a good computational "sieve" capable of fast screening of large molecule libraries...
  3. ncbi Improving the performance of SOMFA by use of standard multivariate methods
    S P Korhonen
    Department of Chemistry, University of Kuopio, P O Box 1627, FIN 70211, Kuopio, Finland
    SAR QSAR Environ Res 16:567-79. 2005
    ..The results obtained for the Cramer (CBG) dataset further underline the fact that it is a very poor benchmark dataset and should not be used to evaluate the performance of QSAR techniques...
  4. ncbi Performance of multicomponent self-organizing regression (MCSOR) in QSAR, QSPR, and multivariate calibration: comparison with partial least-squares (PLS) and validation with large external data sets
    K Tuppurainen
    Department of Chemistry, University of Kuopio, PO Box 1627, Kuopio, Finland
    SAR QSAR Environ Res 17:549-61. 2006
    ..In a nutshell, MCSOR is fast, conceptually simple (employing multiple linear regression, MLR, as a statistical tool), and applicable to all kinds of multivariate problems with single Y-variable...
  5. ncbi 4D prediction of protein (1)H chemical shifts
    Juuso Lehtivarjo
    Department of Biosciences, University of Kuopio, Kuopio, Finland
    J Biomol NMR 45:413-26. 2009
    ..The (1)H chemical shift prediction tool 4DSPOT is available from http://www.uku.fi/kemia/4dspot ...