Web Apps
Zhang Lab

Ouroboros-ChemicalExploration

Given an initial molecular structure, Ouroboros can navigate chemical space under defined transformation rules. Different rules yield distinct outcomes, supporting scaffold hopping and directional molecular optimization in drug discovery.

Click here for example output

1. Please input your Start Smiles here: Click for an example input

2. Select the model you want to use. The default is M2-Base-SMILES:

M2 Base SMILES
M2 Base SELFILES
M2 Mini SMILES
M2 Mini SELFILES
M1 Base SMILES
M1 Base SELFILES
M1 Mini SMILES
M1 Mini SELFILES

3. Select the running mode . The default is directional_optimization:

Directional Optimization
Scaffold Hopping
Directional Scaffold Hopping
Stochastic Propagation

4. Set other params, including replica, num per replica, step interval, loud, temperature, and learning rate.
Some drivers are selected for these options. You can also manually set these values:

AdamW SGD NAdam
Customize: customize the following values manually, instead of using the default values from the drivers.

Replica: Num per Replica: Step Interval: Loud: Temperature: Learning Rate:

5. Please select your Job Name:

6. Please select the Public Models here. You should select at least 1 model and at most 10 models:

7. (optional) If you want to support your calculation with your own model, please input your Molecular Property Model Key and Target Value here. The Target Value is usually between 0.0 to 1.0:
For more informations about generating and using the model, click here
Click for an example input

(optional) Please input your email address here. Your result will be sent to this address:

(optional) Give your job an ID if you want:

Ouroboros-ChemicalExploration

1. About Ouroboros-ChemicalExploration

2. Submission form