An antiparasitic protein target, calcium-dependent protein kinase 1 (CDPK1), is used as a target for molecular docking. Molecular docking is described, using DOCK3.7 as a system for virtual screening. Crystal structures of CDPK1 in Cryptosporidium parvum and Toxoplasma gondii are validated as virtual screening targets and suitable for docking, as is a homology model of CDPK1 belonging to the parasite Eimeria tenella. Relative predicted affinity values for a held-out test set of 22 analogs of known ligand scaffolds were determined based on the docking energy, even though this approximation has many possible problems. Finally, prospective hit-picking against the target is conducted for fragments and small lead-like molecules from the purchasable eMolecules database.

Teach-Discover-Treat 2014, part 3: Molecular docking with DOCK 3.7

248th National Meeting (2014)

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