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Huang et al. |

DeepPurpose-DTI

5
11
Drug Design
    More
Step 1: Upload your data

Upload Protein Target File

Drag your file(s) or upload
  • Your file can be in the following formats:txt
    • File should contain protein name and it's sequence. Please define the protein name on the first line and the protein sequence on the second line. Example: >SARS-CoV 3CL Protease SGFKKLVSPSSAVEKCIVSVSYRGNNLNGL
or
Don’t have a file?
Use our demo data to run
Use Demo Data
View example data

Upload Repurposing Drugs File

Drag your file(s) or upload
  • Your file can be in the following formats:tab
    • File should contain three different columns in .tab format. Column headers are: 1. 'Name': drug name, 2. 'Pubchem CID': compound identifier number, 3. 'SMILES': drug molecules in SMILES format Example: Name Pubchem CID SMILES Abacavir 441300 C1CC1NC2=C3C(=
or
Don’t have a file?
Use our demo data to run
Use Demo Data

Upload Virtual Screening File

Drag your file(s) or upload
  • Your file can be in the following formats:csv
    • There should be two columns in the file: 'SMILES' and 'Target Sequence' respectively. Example: SMILES Target Sequence CC(C)C(=O)Nc1ccc( MNPNQKILCTSATALVIGTIA
or
Don’t have a file?
Use our demo data to run
Use Demo Data
View example data
Step 2: Set Parameters
Morgan_CNN_BindingDB
Step 3: Complete run profile

Measures the binding strength of drug molecules to the protein targets

Example use case: fundamental for drug discovery supporting drug screening and repurposing

Technology: Message passing neural network & Convolutional neural network

Citation:
Kexin Huang, Tianfan Fu, Lucas M Glass, Marinka Zitnik, Cao Xiao, Jimeng Sun, DeepPurpose: a deep learning library for drug–target interaction prediction, Bioinformatics, Volume 36, Issue 22-23, 1 December 2020, Pages 5545–5547, https://doi.org/10.1093/bioinformatics/btaa1005
Released:
Jul-19-2022
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