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MolSoft ICM Software Performs Very Well in 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.

References.

Katritch V, Rueda M, Lam PC, Yeager M, Abagyan R. GPCR 3D homology models for ligand screening: lessons learned from blind predictions of adenosine A2a receptor complex. Proteins. 2010 Jan;78(1):197-211.

Michino M, Abola E; GPCR Dock 2008 participants, Brooks CL 3rd, Dixon JS, Moult J, Stevens RC. Community-wide assessment of GPCR structure modelling and ligand docking: GPCR Dock 2008. Nat Rev Drug Discov. 2009 Jun;8(6):455-63.

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