Detailed steps on how to enter the design competiton are presented below. Or watch the video version.
- Enter the competition to get everything you need
- Download the zip file using the link in the email that you get sent
- Unzip the downloaded file and follow the instructions in the readme document
- Install FieldAlign and FieldView from the “Software” folder
- In the “Competition” folder Double click the left mouse button on the FieldAlign project: “START_HERE_Sep11.fpj” to open this file in FieldAlign.
- Note two 2d molecules present in the molecule table: the reference (yellow block background) and four disconnected fragments (query)
- Select the query molecule in the table with the left mouse button (should turn to a blue background).
- Right click and select “Edit a copy of the selected molecule” to open the Molecule editor.
- Hold LMB on background and move mouse to rotate view.
- Edit (add atom) by dragging and holding LMB from a fragment. Ctrl-Z will undo. Hold Ctrl will toggle selection mode. Delete will delete selected atoms.
- Repeat to connect the fragments and design the replacement core using whichever atoms you wish: Select from the left hand atom menu; double click on a bond to toggle bonding.
- Minimise core only: Using the selection tool highlight the core (cyan) click minimise.
- Once you are happy: Save to exit the editor.
- To align the new molecule query and calculate a similarlty score: Click process (calculate icon) in the top menu.
- Repeat the process to refine the design or start again from the fragments.
- Once you have a winning design, export the molecule: Select the molecule to export by left clicking on it in the table then use File menu -> Export -> Export selected molecule
- Save the molecule to an sdf file
- Upload the molecule to enter or send it to support@cresset-group.com