9Chapter Quantitative Spectrometric Data-Activity Relationships (QSDAR) Models of Endocrine Disruptor Binding Activities
James Devillers · 2009
This chapter covers a strategy for model building known as Spectrometric DataActivity Relationships (SDARs). SDAR models are based on the correlation between the spectral and activity leg of the triangular structure-spectra-activity relationship, whereas traditional three-dimensional Quantitative Structure-Activity 9.1 Introduction ................................................................................................... 236 9.2 SDAR CoSA Models of Relative Estrogen Receptor Models Binding Using 1D 13C NMR Data ................................................................. 239 9.3 Combining Structural Information with Spectral Information.....................240 9.4 2D QSDAR Modeling of 130 Compounds Binding Afnity to the Estrogen Receptor ......................................................................................... 243 9.5 Future Research ............................................................................................ 252 9.5.1 Producing a 13C and 15N Heteronuclear Spectral-Connectivity Data Matrix ....................................................................................... 252 9.5.2 Using Molecular Dynamics of Compounds to Produce a 4D Spectral-Connectivity Data Matrix .......................................... 253 9.5.3 Future Applications of SDAR Modeling ...........................................254 9.6 Conclusions ................................................................................................... 255 Acknowledgments and Disclaimer ........................................................................ 255 References ..............................................................................................................256