Open Computer-Aided Drug Design

In this seminar, we will learn how to prepare a small molecule (ligand) for further use in molecular modelling methods based on force fields.

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In this seminar, we will learn how to obtain and prepare a receptor for docking. We will perform redocking of the crystallographic ligand and docking of a new ligand to the receptor. We will use Chimera's interface to AutoDock Vina docking software.

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In this seminar, we will learn how to perform a virtual screening based on docking. The docking will be done by AutoDock Vina and will run in parallel using a distributing Python script.

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In this seminar, we will learn how to perform a pharmacophore-based virtual screening. Best hits will be docked for confirmation of the complementarity to the binding site. The docking will be done by AutoDock Vina and will run in parallel using a distributing Python script.

Click on the Assignment icon for further instructions. After elaborating the task, submit the answer sheet and required files.