Powered by OpenAIRE graph
Found an issue? Give us feedback
image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Journal of Chemical ...arrow_drop_down
image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
Journal of Chemical Information and Modeling
Article . 2021 . Peer-reviewed
License: STM Policy #29
Data sources: Crossref
versions View all 2 versions
addClaim

This Research product is the result of merged Research products in OpenAIRE.

You have already added 0 works in your ORCID record related to the merged Research product.

Quantum Machine Learning Algorithms for Drug Discovery Applications

Authors: Kushal Batra; Kimberley M. Zorn; Daniel H. Foil; Eni Minerali; Victor O. Gawriljuk; Thomas R. Lane; Sean Ekins;

Quantum Machine Learning Algorithms for Drug Discovery Applications

Abstract

The growing quantity of public and private data sets focused on small molecules screened against biological targets or whole organisms provides a wealth of drug discovery relevant data. This is matched by the availability of machine learning algorithms such as Support Vector Machines (SVM) and Deep Neural Networks (DNN) that are computationally expensive to perform on very large data sets with thousands of molecular descriptors. Quantum computer (QC) algorithms have been proposed to offer an approach to accelerate quantum machine learning over classical computer (CC) algorithms, however with significant limitations. In the case of cheminformatics, which is widely used in drug discovery, one of the challenges to overcome is the need for compression of large numbers of molecular descriptors for use on a QC. Here, we show how to achieve compression with data sets using hundreds of molecules (SARS-CoV-2) to hundreds of thousands of molecules (whole cell screening data sets for plague and M. tuberculosis) with SVM and the data reuploading classifier (a DNN equivalent algorithm) on a QC benchmarked against CC and hybrid approaches. This study illustrates the steps needed in order to be "quantum computer ready" in order to apply quantum computing to drug discovery and to provide the foundation on which to build this field.

Keywords

Machine Learning, Support Vector Machine, SARS-CoV-2, Drug Discovery, COVID-19, Humans, Quantum Theory, Computing Methodologies, Algorithms

  • BIP!
    Impact byBIP!
    selected citations
    These citations are derived from selected sources.
    This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    115
    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
    Top 1%
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    Top 10%
    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
    Top 1%
Powered by OpenAIRE graph
Found an issue? Give us feedback
selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
115
Top 1%
Top 10%
Top 1%
Upload OA version
Are you the author of this publication? Upload your Open Access version to Zenodo!
It’s fast and easy, just two clicks!