1 item tagged with 'AutoDock'.
Stable
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 ...
Created: 14th May 2025 at 12:22, Last updated: 16th Jun 2026 at 14:58