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Advances in structure based drug design and virtual screening

Molecular Biology, The Scripps Research Institute, La Jolla, CA

ABSTRACT

The rapid growth of the number of structures in the Protein Data Bank and the emergence of the chemogenomics databases combined with the advances in computational methods created a unique opportunity for a wider application of rational drug design and structure based virtual screening. Another factor is the determination of the three dimensional structure of beta 2 adrenergic receptor. The main challenge, however, remains to be the understanding and treatment of the receptor induced fit effects.

We built the largest structural chemogenomic database and presented a docking algorithm that reliably docks ligands to their pockets despite the induced fit effect. The new GPCR structure and its implications for rational design and screening of potent and specific GPCR agonists and antagonists are reviewed.

The success of the ligand guided models is demonstrated on several cases studies including drug repurposing.

This work was supported by NIH grants 5R01-GM074832-02 and 5R01-GM071872-02.

This Article Alert me when this article is cited Alert me if a correction is posted Services Email this article to a friend Similar articles in this journal Alert me to new issues of the journal Download to citation manager Google Scholar Articles by Abagyan, R. PubMed Articles by Abagyan, R.