Structure- and Ligand-Based Approaches

随手记：
Structure-based drug design (SBDD) and ligand-based drug design (LBDD) are active areas of research in both the academic and commercial realms. The ultimate goal of structure based drug design is a simple robust process that starts with high resolution crystal structure of a validated biological macromolecular target and reliably generates an easily synthesized, high-affinity small molecule with desirable pharmacological properties. High throughput experimental screening methods have become the workforce for finding hits. Small molecules with high potential biological activity could be accurately and reliably screened by computer before ever being synthesized. A number of rapid structure based virtual screening methods, called docking can help in screening large number of molecular libraries for potential hits. In the ligand based drug design the method rely on the knowledge of the ligand structure and the ligand structure can come from NMR or X-ray studies. The ligand based drug design includes various QSAR. SBDD requires either an x-ray or NMR structure of the ligand in complex with receptor.
An excellent book that provides a current snapshot of the field of computer-aided drug design, associated experimental approaches and clarify the difference between ligand based drug design and structure based drug design is: Drug Design: Structure- and Ligand-Based Approaches. Edited by Kenneth M. Merz, Dagmar Ringe and Charles H. Reynolds. 2010. Cambridge University Press