Samuli-Petrus Korhonen

27.1.2007
Department of Biosciences / Chemistry, University of Kuopio, Kuopio

FLUFF-BALL, a fuzzy superposition and QSAR technique

Reviewers:

Dr. Mark Cronin, School of Pharmacy and Chemistry, Liverpool John Moores University, UK

Dr. Paul Lyne, Cancer Discovery, AstraZeneca, USA

Opponent:

Professor Mark S. Johnson, Department of Biochemistry and Pharmacy, Åbo Akademi University

Custos:

Docent Mikael Peräkylä, Department of Biosciences / Chemistry, University of Kuopio, Kuopio

Publications:

  1. Korhonen S-P, Tuppurainen K, Laatikainen R & Peräkylä M.(2003) FLUFF-BALL, A Template-Based Grid-Independent Superposition and QSAR Technique: Validation Using a Benchmark Steroid Data Set. J. Chem. Inf. Comput. Sci. 43:1780- 1793
  2. Korhonen S-P, Tuppurainen, K, Laatikainen R & Peräkylä M. (2005) Comparing the performance of FLUFF-BALL to SEAL-CoMFA with a large diverse estrogen dataset: from relevant superpositions to solid predictions J Chem Inf Model. 45:1874-83.
  3. Korhonen S-P, Tuppurainen K, Laatikainen R & Peräkylä M. (2005) Improving the performance of SOMFA by use of standard multivariate methods. SAR QSAR Environ Res. 16:567-79.
  4. Korhonen S-P, Tuppurainen K, Asikainen A, Laatikainen R & Perakyla M. (2005) SOMFA on large diverse xenoestrogen dataset: the effect of superposition algorithms, polarizability field and external regression tools. QSAR Comb Sci. (in press)
  5. Tuppurainen K, Korhonen S-P, Ruuskanen J. (2006) Performance of multi component self-organizing regression (MCSOR) in QSAR, QSPR, and multivariate calibration: comparison with partial least-squares (PLS) and validation with large external data sets. SAR QSAR Environ Res. 17:549-561.