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High-Throughput Virtual Screening

Upload your protein target (PDB) and screen compound libraries to find potential hits.

Target Protein Structure

OR Upload File

Upload a file

or drag and drop

PDB up to 5MB

Download sample file

Select Reference Ligand

Please select the reference ligand to define the active site.

Screening Mode

Databases Single Molecule Custom Dataset

BIMP ChEMBL COCONUT Drugbank FDA MolPort PubChem ZINC

Upload a small molecule

.smi, .sdf, .pdb only

Download Sample Molecule

Upload dataset file

Up to 5,000 molecules (.sdf format only)

Download Sample Molecule

Grid Parameters

Centroid: 0.0, 0.0, 0.0

Dimensions: 0 x 0 x 0

Click here or upload a PDB file to view structure.

Molecular Weight

logP

Heavy Atom Count

H-Bond Donors

H-Bond Acceptors

Rotatable Bonds

Molar Refractivity

No. of Atoms

TPSA

No. of Rings

No. of Carbons

No. of Heteroatoms

Apply Standard Rule Filters

Lipinski

Ghose

Veber

Egan

Muegge

Apply All

Click to disable range filters. Click to enable range filters.

Optional

Get Notified via Email

We'll send a secure link to download results once the job completes.

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High-Throughput Target Identification

Upload your small molecule and screen protein libraries to identify targets.

Input Query Molecule

Click to upload molecule

SDF, PDB, or SMILES

Download Sample Molecule

Molecule Data:

No molecule detected

Screening Settings

Dataset Category

All Datasets (Inc. all Organisms & Taxonomy) Arabidopsis thaliana Bos taurus Drosophila melanogaster Escherichia coli Gallus gallus Homo sapiens Human Immunodeficiency Virus Mus musculus Mycobacterium Tuberculosis Rattus norvegicus Saccharomyces cerevisiae SARS-CoV-2 Staphylococcus aureus Sus scrofa

Eukaryota Bacteria Archaea Riboviria

Optional

Get Notified via Email

We'll send a secure link to download results once the job completes.

Security Check

Analyzing molecules...

Dataset Analysis

Limit Reached: Your file contains more than 5,000 molecules. It has been truncated.

Molecules:0

3D Structures:0

2D Structures:0

Note: 2D structures may yield less accurate screening results.

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Database Statistics

The table below details the compound libraries currently available for screening. These counts reflect the approximate number of unique, screenable structures indexed from each source.

Database Name	Molecules
BIMP	105,909
ChEMBL	2,068,781
COCONUT	715,343
Drugbank	10,041
FDA Approved	2,639
MolPort	5,733,128
PubChem	95,310,580
ZINC	13,277,823

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Supercomputing Facility for
Bioinformatics & Computational Biology

Indian Institute of Technology Delhi

Contact

Phone 011-2659-6786
Email dheeraj@scfbio-iitd.res.in
Location Hauz Khas, New Delhi

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Virtual Screening
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Step-by-Step Tutorials
Local Installation Guide

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Developed by Dheeraj Kumar Chaurasia