Research Object Crate for Basic Virtual Drug Screening Workflow

This workflow performs a basic Virtual Drug Screening Pipeline. THe workflows uses the following protocols: 1.a) Import receptor: Imports the atomic structure with PDB code 4ERF. 1.b) Import small molecules: Imports a set of 4 molecules from local files. 2.a) Receptor preparation: selects A chain and cleans the structure from waters and heteroatoms 2.b) RDKit Molecules preparation: adds hydrogens and prepares the molecules for docking 3.a) Find pockets: uses P2Rank to predict the most promising pockets 3.b) Molecule filtering: filters out molecules that contain Br 4) Docking with Vina: performs the docking of the filtered molecules onto the predicted pocket using Vina 5) Filters docking set: filters out 50% of the molecules with the worst score

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Apache-2.0

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