Datbase Selection

Only one Database can be selected per Job

Databases contains:

Zinc Database v12       : 1043549 molecules
DrugBank                : 8811 molecules
FDA-Approved DrugBank   : 3722 molecules
BIMP                    : 16004 molecules
COCONUT                 : 388588 molecules

Zinc Database
FDA-Approved: DrugBank
DrugBank
BIMP (Indian Medicinal Plants)
COCONUT

Select Method for Binding Energy Calculations*

Select Method

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Method Selection

The machine learning methods available for RASPD⁺ screening

Select All

Extremely Random Forest

Random Forest

Deep Neural Network

k-Nearest Neighbours

Linear Support Vector Regression

Epsilon Support Vector Regression

Linear Regression

Customized Dataset Screening

Complex (Protein with Active Site)*

Download Sample file

No file selected

Upload SMILES*

Upload SMILES to gererate Custom Database.

Requirements:

SMILES is required in text format (.txt).
Only 1000 SMILES accepted per submission.

For more details, visit Documentation section.

OR Upload SDF (Optional)

Download Sample file

Select Method for Binding Energy Calculations*

Select Method

Select All

Extremely Random Forest

Random Forest

Deep Neural Network

k-Nearest Neighbours

Linear Support Vector Regression

Epsilon Support Vector Regression

Linear Regression

Scaffolds Search

Upload SMILES*

Download Sample file

No file selected
Format: txt

OR

Paste SMILES String

Sample load

Select Database

Zinc Database
FDA-Approved: DrugBank
DrugBank
BIMP (Indian Medicinal Plants)
COCONUT

Complex (Protein with Active Site) (Optional)

Download Sample file

No file selected
Format: pdb

Virtual Screening

Customized Dataset Screening

Scaffolds Search

Datbase Selection

Method Selection

Upload SMILES

Upload 3D-molecules

Select Method

OR

Datbase Selection