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

SAR QSAR Environ Res. 2006 Dec;17(6):549-61. doi: 10.1080/10629360601033390.

Abstract

A novel method for underdetermined regression problems, multicomponent self-organizing regression (MCSOR), has been recently introduced. Here, its performance is compared with partial least-squares (PLS), which is perhaps the most widely adopted multivariate method in chemometrics. A potpourri of models is presented, and MCSOR appears to provide highly predictive models that are comparable with or better than the corresponding PLS models in large internal (leave-one-out, LOO) and pseudo-external (leave-many-out, LMO) validation tests. The "blind" external predictive ability of MCSOR and PLS is demonstrated employing large melting point, factor Xa, log P and log S data sets. 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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms
  • Calibration
  • Chemistry / methods
  • Chemistry, Pharmaceutical / methods
  • Data Interpretation, Statistical
  • Drug Industry / methods
  • Models, Statistical
  • Models, Theoretical
  • Multivariate Analysis
  • Quantitative Structure-Activity Relationship*
  • Regression Analysis
  • Software
  • Steroids / chemistry

Substances

  • Steroids