Latest+GPCR+Modeling+and+Docking+Competition

G-Protein Coupled Receptors (GPCR) are a large family of membrane proteins involved in many diseases and are an important drug target for the pharmaceutical industry. Modeling GPCRs structures has always been a great challenge and predicting how and where the drugs bind to those receptors is an even greater challenge. Until recently only bovine rhodopsin and beta 2 adrenergic receptor structures have been solved. In 2008, when the structure of the Adenosine receptor A2a (the receptor for caffeine) was solved in a complex with a drug, the crystallographers who solved the structure annouced a challenge for all modellers and dockers to predict the binding interactions of the drug with the receptor. Two teams from Molsoft using ICM-Pro + VLS, Katrich-Abagyan and Lam-Abagyan built the models that had the largest number of correct ligand-receptor interatomic contacts, 45 and 34 out of 70, respecitvely out of all participants. Moreover, both models were ranked number 1 in the set of submitted complexes.