TandemGen: Creating a RL-Gen Run

Click on a technique to select it and click Next
R-Group Enumeration
Context-Aware
Reaction-based
Generative
Now with RL
Core-Hopping
Combinatorial
Context-Aware
Generative
Now with RL
Create From File

Home - TandemViz

Choose your molecule
Ligands:
Id	Structure	
Name
	
Code
	
Source
	
Created By
	
Data Added


 
	
 
	
 
	
 
	
 
	
 
	
 


6513
	
	
forcefield_10
	
LXM1_2
	
Dataset Creation
	
chenchengji
	
2023-09-11 06:21:25


6514
	
	
forcefield_12
	
LXM1_1
	
Dataset Creation
	
chenchengji
	
2023-09-11 06:21:25


6515
	
	
forcefield_11
	
LXM1_3
	
Dataset Creation
	
chenchengji
	
2023-09-11 06:21:25


6516
	
	
ejm_45
	
LXM1_4
	
Dataset Creation
	
chenchengji
	
2023-09-11 06:22:18


6517
	
	
ejm_44
	
LXM1_5
	
Dataset Creation
	
chuantian
	
2023-09-11 12:28:40
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Core Effective Length
Core Num. of Aromatic Rings
Core Num. of Heavy Atoms
Molecular Weight (g/mol)
Minimum
Maximum
Quantitative Drug-Likeness (QED)
Biases molecule generation toward drug likeness
Shape Similarity
Biases molecule generation toward the reference 3D shape
ESP Similarity
Synthetic Accessibility
Biases molecule generation towards ones that are easier to synthesize

About
TandemGen
Generative Core Hopping Enumeration

Generative core hopping leverages reinforcement learning (RL) to explore core replacements that optimise multiple molecular properties simultaneously. TandemGen learns from your objectives and suggests novel cores tailored to your target profile.

Pick the run options below then click "Next" in the top right corner to proceed
Run Name:
TYK2 CH RL
Pick a Reference Molecule
Change Reference Molecule
Pick a Core & Options
Core defined
Core defined! You are ready to generate replacements.
You can now proceed to explore analogues.
✅ Your current selection is valid. Continue to the next step.
Reset Cuts
4
Set Target Profile
(Open Advanced Settings)
Choose the properties you’d like to optimise.
These will guide the model to generate molecules that best match your desired profile.
Core Effective Length
Core Num. of Aromatic Rings
Core Num. of Heavy Atoms
Molecular Weight (g/mol)
Minimum
Maximum
Quantitative Drug-Likeness (QED)
Biases molecule generation toward drug likeness
Shape Similarity
Biases molecule generation toward the reference 3D shape
ESP Similarity
Biases molecule generation toward the reference electrostatic potential
Synthetic Accessibility