A screening pool consisting of 617710 drug-like query molecules properly filtered from the ChEMBL database was employed for a ligand-based reverse screening toward the type 2 cannabinoid receptor (CB2) target. By using our recently developed PLATO polypharmacological web platform, 233 out of 617710 drug-like molecules were prioritized on the basis of the predicted bioactivity values, better than 0.2 μM with a probability of about 98%, toward the CB2 target. Building on these results, the occurrence of putative CB2-related targets was also investigated for prospective repurposing studies.
Virtual Reverse Screening Approach to Target Type 2 Cannabinoid Receptor
Ciriaco F.;Altomare C. D.;Nicolotti O.
2023-01-01
Abstract
A screening pool consisting of 617710 drug-like query molecules properly filtered from the ChEMBL database was employed for a ligand-based reverse screening toward the type 2 cannabinoid receptor (CB2) target. By using our recently developed PLATO polypharmacological web platform, 233 out of 617710 drug-like molecules were prioritized on the basis of the predicted bioactivity values, better than 0.2 μM with a probability of about 98%, toward the CB2 target. Building on these results, the occurrence of putative CB2-related targets was also investigated for prospective repurposing studies.File in questo prodotto:
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