LSTM-driven drug design using SELFIES for target-focused de novo generation of HIV-1 protease inhibitor candidates for AIDS treatment

M. Taleb Albrijawi; Reda Alhajj

doi:10.1371/journal.pone.0303597

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Open Access

Peer-reviewed

Research Article

LSTM-driven drug design using SELFIES for target-focused de novo generation of HIV-1 protease inhibitor candidates for AIDS treatment

M. Taleb Albrijawi,

Roles Conceptualization, Data curation, Investigation, Methodology, Software, Validation, Writing – original draft, Writing – review & editing

Affiliation 1 Department of Computer Engineering, Istanbul Medipol University, Istanbul, Turkey
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Reda Alhajj

Roles Conceptualization, Methodology, Project administration, Supervision, Validation, Writing – review & editing

* E-mail: alhajj@ucalgary.ca

Affiliations 1 Department of Computer Engineering, Istanbul Medipol University, Istanbul, Turkey, 2 Department of Computer Science, University of Calgary, Alberta, Canada, 3 Department of Health Informatics, University of Southern Denmark, Odense, Denmark

https://orcid.org/0000-0001-6657-9738

⨯

LSTM-driven drug design using SELFIES for target-focused de novo generation of HIV-1 protease inhibitor candidates for AIDS treatment

M. Taleb Albrijawi,
Reda Alhajj

Published: June 21, 2024
https://doi.org/10.1371/journal.pone.0303597

About the Authors

M. Taleb Albrijawi

Roles Conceptualization, Data curation, Investigation, Methodology, Software, Validation, Writing – original draft, Writing – review & editing

Affiliation 1 Department of Computer Engineering, Istanbul Medipol University, Istanbul, Turkey

Reda Alhajj

Roles Conceptualization, Methodology, Project administration, Supervision, Validation, Writing – review & editing

* E-mail: alhajj@ucalgary.ca

Affiliations 1 Department of Computer Engineering, Istanbul Medipol University, Istanbul, Turkey, 2 Department of Computer Science, University of Calgary, Alberta, Canada, 3 Department of Health Informatics, University of Southern Denmark, Odense, Denmark

https://orcid.org/0000-0001-6657-9738

Competing Interests

The authors have declared that no competing interests exist.

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HIV-1
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Proteases
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Protease inhibitors
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HIV
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Drug discovery
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Molecular docking
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Molecular structure
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Graphs
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