ChemEdit

The ChemEdit module is a module that allows users to directly modify and optimize the chemical structure of a lead compound.
You can use this module to modify the structures of compounds from previous results and then dock them back into the AI-Dock Plus module
and then dock them again with the AI-Dock Plus module to see further improvements.
Predecessor modules: AI-Dock, AI-Dock Plus, DeepCalici, DeepCalici Plus

Module execution pipeline

Connect the ChemEdit module after the completed AI-Dock Plus module.
The AI-Dock Plus module can be replaced by any of the AI-dock, DeepCalici, or DeepCalici-Plus modules.

Click the 'Run' button.

Module usage demonstration

Select the compound whose structure you want to modify, or create a new compound.

Modifying chemical structure

① ⚠️ Remove All
② Open the saved structure file
③ Save as structure file
④ Copy selected structure
⑤ Paste clipboard structure
⑥ Cut the selected structure
⑦ Undo
⑧ Redo
⑨ Aromatize
⑩ Remove aromatics
⑪ Optimize structure
⑫ Change zoom scale

① Move screen
② Select / move selected part
③ Delete structure
④ Draw structure
⑤ Draw chains
⑥ Change Stereochemical properties
⑦ Increase charge
⑧ Decrease charge
⑨ Change S-group properties
⑩ R-group labeling
⑪ ADD '+' operator
⑫ Draw arrows
⑬ Reaction mapping tool
⑭ Draw ellipses/rectangels/straight lines

① Select Hydrogen Element
② Select carbon element
③ Select a nitrogen element
④ Select an oxygen element
⑤ Select a sulfur element
⑥ Select a phosphorus element
⑦ Select Fluorine Element
⑧ Select a chlorine element
⑨ Select Element Bromine
⑩ Select an iodine element
⑪ Select from the Periodic Table of Elements
⑫ Select Any Atom
⑬ Full Extended Tables

① Insert Benzene Structure
② Insert Cyclopentaene Structure
③ Insert Cyclohexane Structure
④ Insert Cyclopentane Structure
⑤ Insert Cyclopropane Structure
⑥ Insert Cyclobutane Structure
⑦ Insert Cycloheptane Structure
⑧ Insert Cyclooctane Structure
⑨ Select a structure to insert from the preset

① Select an element
② Click on the blank screen where you want to insert the element
③ Select the join tool
④ Drag the inserted element and existing structure to connect them
⑤ Optimize the structure

① Select an element
② Click on the atom where you want to modify the element

① Select the type of union you want to change
② Click on the union in the location you want to modify

Edit and Save a compound

The module automatically corrects errors and creates the 3D structure.

Result screen

Select the 'Result' button to view the results.

Usage of completed chemEdit module after processing

The completed ChemEdit module can be used for things like Ligand Library, or Ligand Upload.
Connect it with AI-Dock(Plus) Module to improve your lead compounds further. ⭐ After the AI-Dock module is completed, you can continue to use it as input of various modules to improve your lead compounds such as DeepCalici Plus, ADME-Tox, InteractionViewer, etc.