Статья

Recommender Systems in Antiviral Drug Discovery

E. Sosnina, S. Sosnin, A. Nikitina, I. Nazarov, D. Osolodkin, M. Fedorov,
2021

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. © 2020 American Chemical Society.

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Версии

  • 1. Version of Record от 2021-04-27

Метаданные

Об авторах
  • E. Sosnina
    Center for Computational and Data-Intensive Science and Engineering, Skolkovo Institute of Science and Technology, Bolshoy Boulevard 30/1, Moscow, 143026, Russian Federation
  • S. Sosnin
    Institute of Physiologically Active Compounds, Ras, Severniy pr. 1, Chernogolovka, 142432, Russian Federation
  • A. Nikitina
    Syntelly LLC, Skolkovo Innovation Center, Bolshoy Boulevard 30, Moscow, 121205, Russian Federation
  • I. Nazarov
    Department of Chemistry, Lomonosov Moscow State University, Leninskie Gory 1 bd. 3, Moscow, 119991, Russian Federation
  • D. Osolodkin
    Fsbsi chumakov Fsc RandD Ibp Ras, Poselok Instituta Poliomielita 8 bd. 1, Poselenie Moskovsky, Moscow, 108819, Russian Federation
  • M. Fedorov
    Institute of Translational Medicine and Biotechnology, Sechenov First Moscow State Medical University, Trubetskaya Ulitsa 8, Moscow, 119991, Russian Federation
Название журнала
  • ACS Omega
Страницы
  • -
Издатель
  • American Chemical Society
Тип документа
  • journal article
Тип лицензии Creative Commons
  • CC
Правовой статус документа
  • Свободная лицензия
Источник
  • scopus