By Drawing

Once you've registered the structure of the target protein, you can now register the structures of the molecules you want to experiment with. This is the most intuitive method to add your molecules. You can add new molecules one by one to begin your research.

• Draw your molecules to add them to My bench or Project bench.

• By clicking My bench, you can see an empty bench.

• There are two ways to add molecules:

METHOD 1. If the bench is empty.

• The very most straightforward way to add your molecule.

• Click on + New Molecule button. The Draw Molecule window will appear.

METHOD 2. If a molecule is already in the bench

• By clicking on + Molecules/Data, and click Draw molecule.

• Draw molecule window will appear.

Molecule editor description

1. Canvas

2. Molecule name field

3. SMILES(Simplified molecular-input line-entry system) code input field

4. Tab associated to the session (from left) Clear canvas/Open file/Save molecule/Copy molecule/Paste molecule/Cut molecule

5. Undo, redo

6. Tab associated with molecular property (from left) Show aromaticity/Hide aromaticity/Reposition molecule/Clean molecule structure/Clean molecule CIP/Check molecule state/Calculate molecule properties

7. Tab related to setting (from left) Editor settings/Editor tool information/Editor window maximize

8. Canvas zoom in/out ratio setting icon.

9. Molecule editing tab (from top) Move molecule/Lasso selection/Remove molecule (atom or bond)/Set bond type/Input Chain/Apply stereochemistry/Assign positive charge/Assign negative charge/Set Stimulus (S) group/ Set Reaction (R) group label

10. Atom selection tab (*PT: Periodic Table)

11. Ring structure selection tab (*The rightmost icon is the substructure library)

12. Hyper ADME/T Calculation

13. Hyper Binding Calculation

Drawing molecule from SMILES code

• When you input the SMILES code to register your molecule, you can click the item (Enter a smiles) number 3 from the list above.

• We can enter the SMILES code in the highlighted field.

• By clicking Add, you can see the molecular structure being entered on the canvas.

• You also can copy (Ctrl+C) the SMILES code from another website (PubChem, ChEMBL, etc.)

• To register a copied structure from another website, please click on the SMILES field and paste it.