FPSim2 for fast compound search #fpsim2 #rdkit #chemoinformatics

In the previous posts, I described various way to search compounds from data source such as ChEMBL. For example… using rdkit postgre cartridge, GPUsim which is developed by schrodinger and rdSubstructLibrary which is implemented in RDKit. All methods are very useful. And today I tried to use FPSim2 which was described in ChEMBL-OG. The packageContinue reading “FPSim2 for fast compound search #fpsim2 #rdkit #chemoinformatics”