Structure-based Cheminformatics Approach to Virtual Screening The CoLiBRI Method

3 Structure-based Cheminformatics Approach to Virtual Screening The CoLiBRI Method 

1 Representation of Three-dimensional Active Sites in Multidimensional Chemistry Space 

The TAE/RECON method, developed by Breneman and co-workers based on Bader s quantum theory of Atoms In Molecules (AIM). The TAB method of molecular electron density reconstruction utilizes a library of integrated atomic basins , as defined by the AIM theory, to rapidly reconstruct representations of molecular electron density distributions and van der Waals electronic surface properties. RECON is capable of rapidly generating 6-31-I-G level electron densities and electronic properties of large molecules, proteins or molecular databases, using TAB reconstruction. A library of atomic charge density fragments has been assembled in a form that allows for the rapid retrieval of the fragments, followed by rapid molecular assembly. Additional details of the method are described elsewhere.  

2 Mapping between Chemistry Spaces of Active Sites and Ligands 

The calculation of TAE/RECON descriptors for the ligands (extracted from their protein complexes) is straightforward. However, similar calculations for 

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