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  4. DUBS: A Framework for Developing Directory of Useful Benchmarking Sets for Virtual Screening
 
research article

DUBS: A Framework for Developing Directory of Useful Benchmarking Sets for Virtual Screening

Fine, Jonathan
•
Muhoberac, Matthew
•
Fraux, Guillaume  
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September 28, 2020
Journal Of Chemical Information And Modeling

Benchmarking is a crucial step in evaluating virtual screening methods for drug discovery. One major issue that arises among benchmarking data sets is a lack of a standardized format for representing the protein and ligand structures used to benchmark the virtual screening method. To address this, we introduce the Directory of Useful Benchmarking Sets (DUBS) framework, as a simple and flexible tool to rapidly create benchmarking sets using the protein databank. DUBS uses a simple input text based format along with the Lemon data mining framework to efficiently access and organize data to the protein databank and output commonly used inputs for virtual screening software. The simple input format used by DUBS allows users to define their own benchmarking data sets and access the corresponding information directly from the software package. Currently, it only takes DUBS less than 2 min to create a benchmark using this format. Since DUBS uses a simple python script, users can easily modify this to create more complex benchmarks. We hope that DUBS will be a useful community resource to provide a standardized representation for benchmarking data sets in virtual screening. The DUBS package is available on GitHub at https://github.com/chopralab/lemon/tree/master/dubs.

  • Details
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Type
research article
DOI
10.1021/acs.jcim.0c00122
Web of Science ID

WOS:000576675900007

Author(s)
Fine, Jonathan
Muhoberac, Matthew
Fraux, Guillaume  
Chopra, Gaurav
Date Issued

2020-09-28

Published in
Journal Of Chemical Information And Modeling
Volume

60

Issue

9

Start page

4137

End page

4143

Subjects

Chemistry, Medicinal

•

Chemistry, Multidisciplinary

•

Computer Science, Information Systems

•

Computer Science, Interdisciplinary Applications

•

Pharmacology & Pharmacy

•

Chemistry

•

Computer Science

•

molecular docking

•

scoring functions

•

protein

•

exercise

•

prediction

•

accuracy

•

autodock

•

ligands

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
COSMO  
Available on Infoscience
October 25, 2020
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/172745
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