Web Apps
Zhang Lab

Ouroboros-ChemicalFusion

Given two sets of molecules characterized by different properties or targets, Ouroboros can traverse between the two sets to explore novel molecules that simultaneously exhibit the pharmacophoric features of both sets. During this process, users can specify a set of property predictors to constrain and guide the transformation trajectory.

Click here for example output

1. Please copy and paste your csv file content inside the box: Click for an example csv file input

Or you can upload your csv file. Click for an example csv file

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. Please input your First Target: Click for an example First Target input

4. Please input your Second Target: Click for an example Second Target input

5. 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:

6. Please select your Job Name:

7. Please input your Fusion temperature. The default is 0.4:

8. Please select the Public Models and Weight here. You should select at least 1 model and at most 10 models:
Note: The weight input refreshes whenever there's a change in the model selection. Please select all desired models first before assigning weights to them.

9. (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-ChemicalFusion

1. About Ouroboros-ChemicalFusion

2. Submission form