QTAIM in Drug Discovery and Protein Modeling
N. Sukumar, Curt M. Breneman · 2007
This chapter contains sections titled: QSAR and Drug Discovery Electron Density as the Basic Variable Atom Typing Scheme and Generation of the Transferable Atom Equivalent (TAE) Library TAE Reconstruction and Descriptor Generation QTAIM-based Descriptors TAE Descriptors RECON Autocorrelation Descriptors PEST Shape–Property Hybrid Descriptors Electron Density-based Molecular Similarity Analysis Sample Applications QSAR/QSPR with TAE Descriptors Protein Modeling with TAE Descriptors Conclusions References