N Sukumar - QTAIM in Drug Discovery and Protein Modeling

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  Publication Details (including relevant citation   information):

    in "The Quantum Theory of Atoms in Molecules: From Solid State to   DNA and Drug Design" C.F. Matta & R.J. Boyd, Eds. (Wiley-VCH,   2007)

  Abstract:

 

    Keywords:  

 
   
         
  • Quantum Theorie;      
  •      
  • atoms in molecules;      
  •      
  • application to biological sciences;      
  •      
  • application to drug design;      
  •      
  • QTAIM in drug discovery;      
  •      
  • QTAIM in protein modeling;      
  •      
  • QSAR and drug discovery;      
  •      
  • electron density;      
  •      
  • transferable atom equivalent (TAE) library;      
  •      
  • atom typing scheme;      
  •      
  • TAE reconstruction;      
  •      
  • descriptor generation      
  •    
 
 

    Summary  

 
   

      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          

           
         
  •    
 

  Address (URL): http://onlinelibrary.wiley.com/book/10.1002/9783527610709

 

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