Several class �A� G-protein-coupled receptor (GPCR) crystal structures have been recently published. Similar structural elements of these GPCRs suggest that GPCR ligands might share structural similarities. Mcule developed a virtual screening protocol to assess GPCR-likeness of candidate molecules by structure-based docking. Screening criteria of GPCR-likeness was set by using GPCR bioactivity data from the ChEMBL database. The GPCR-likeness of fragmented druglike molecules from the ChEMBL database and a GPCR library of our chemistry partner were screened by the developed protocol. Ligands with high GPCR-likeness were selected for further pharmacological characterization.The GPCR-likeness assessment protocol was developed by using cheminformatic tools available at mcule.com and it will become accessible for the public to assess the GPCR-likeness of subsets of the mcule database or external libraries. Mcule provides several other virtual screening tools and filtering techniques making the GPCR-likeness assessment protocol flexible and customizable.

GPCR fragment design: A case study for using web drug discovery tools in mcule.com

243rd National Meeting (2012)

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