N Sukumar - QTAIM in Drug Discovery and Protein Modeling

Version 2

      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