Recommender systems in antiviral drug discovery

Ekaterina A. Sosnina, Sergey Sosnin, Anastasia A. Nikitina, Ivan Nazarov, Dmitry I. Osolodkin, Maxim V. Fedorov

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)
5 Downloads (Pure)


Recommender systems (RSs), which underwent rapid development and had an enormous impact on e-commerce, have the potential to become useful tools for drug discovery. In this paper, we applied RS methods for the prediction of the antiviral activity class (active/inactive) for compounds extracted from ChEMBL. Two main RS approaches were applied: Collaborative filtering (Surprise implementation) and content-based filtering (sparse-group inductive matrix completion (SGIMC) method). The effectiveness of RS approaches was investigated for prediction of antiviral activity classes ("interactions") for compounds and viruses, for which some of their interactions with other viruses or compounds are known, and for prediction of interaction profiles for new compounds. Both approaches achieved relatively good prediction quality for binary classification of individual interactions and compound profiles, as quantified by cross-validation and external validation receiver operating characteristic (ROC) score >0.9. Thus, even simple recommender systems may serve as an effective tool in antiviral drug discovery.

Original languageEnglish
Pages (from-to)15039-15051
Number of pages13
JournalACS Omega
Issue number25
Early online date21 Jun 2020
Publication statusPublished - 30 Jun 2020


  • recommender systems
  • drug discovery
  • interactions
  • compound profiles


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