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Molecular fingerprints are not useful in large-scale search for similarly active compounds†
View ORCID ProfileVishwesh Venkatraman, Jeremiah Gaiser, Amitava Roy, View ORCID ProfileTravis J. Wheeler
doi: https://doi.org/10.1101/2022.09.20.508800
Vishwesh Venkatraman
aNorwegian University of Science and Technology, Department of Chemistry, 7491 Trondheim, Norway. E-mail:
Jeremiah Gaiser
bDepartment of Computer Science, University of Montana, Missoula, MT, USA
cDepartment of Biochemistry and Biophysics, University of Montana, Missoula, MT, USA
Amitava Roy
dBioinformatics and Computational Biosciences Branch, Office of Cyber Infrastructure and Computational Biology, National Institute of Allergy and Infectious Diseases, National Institutes of Health, Rocky Mountain Laboratories, Hamilton, MT 59840, USA
Travis J. Wheeler
bDepartment of Computer Science, University of Montana, Missoula, MT, USA
eDepartment of Pharmacy Practice and Science, University of Arizona, Tucson, AZ, USA

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Posted September 22, 2022.
Molecular fingerprints are not useful in large-scale search for similarly active compounds†
Vishwesh Venkatraman, Jeremiah Gaiser, Amitava Roy, Travis J. Wheeler
bioRxiv 2022.09.20.508800; doi: https://doi.org/10.1101/2022.09.20.508800
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