Samuli Petrus Korhonen

Summary

Affiliation: University of Kuopio
Country: Finland

Publications

  1. ncbi request reprint 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 request reprint 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 request reprint 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 request reprint 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. doi request reprint Universal J-coupling prediction
    Juuso Lehtivarjo
    School of Pharmacy, University of Eastern Finland, P O Box 1627, 70211 Kuopio, Finland
    J Chem Inf Model 54:810-7. 2014
  6. doi request reprint 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

Publications6

  1. ncbi request reprint 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 request reprint 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 request reprint 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 request reprint 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. doi request reprint Universal J-coupling prediction
    Juuso Lehtivarjo
    School of Pharmacy, University of Eastern Finland, P O Box 1627, 70211 Kuopio, Finland
    J Chem Inf Model 54:810-7. 2014
    ..The fast hash dictionary search is followed by a k Nearest Neighbors regression to resolve the substituent and conformational dependencies, parametrized with atomic charges, torsion angles, and steric bulk. ..
  6. doi request reprint 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 ...