Journal
JOURNAL OF CHEMICAL INFORMATION AND MODELING
Volume 53, Issue 4, Pages 739-743Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ci4000745
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Funding
- Banca Popolare dell'Emilia Romagna (BPER)
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G-protein coupled receptors (GPCRs) are highly relevant drug targets. Four GPCRs with known crystal structure were analyzed with docking (AutoDock4) and postdocking (MM-PBSA) in order to evaluate the ability to recognize known antagonists from a larger database of molecular decoys and to predict correct binding modes. Moreover, implications on multitarget drug screening are put forward. The results suggest that these methods may be of interest to the growing field of GPCR structure-based virtual screening.
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