Structure Based Molecular Design
 

Structure based design of compounds of biological and chemical interest begins with determination of the structure of a target receptor.  Theoretical principles and experimental data are used to propose putative ligands.  Structure based design principles may also be used in library design and for the virtual screening of  libraries proposed for synthesis or assembled  from large collections of compounds.   Compounds are synthesized and tested in vitro and in vivo. The final step in assessing a structure based design is determination of the structure of a receptor ligand complex. 

With initiatives underway to sequence the human genome and those of other organisms, it is easy to foresee many new potential drug targets with 3D information known. Not only is the number of potential drug targets with 3D structure known increasing but 3D protein structures, which are being reported in increasing numbers, enhance the utility of homology approaches for structure prediction and the elucidation of protein function. 

UCSF MDI Research Programs