In silico assessment of adverse drug reactions and associated mechanisms.
During recent years, various in silico approaches have been developed to estimate chemical and biological drug features, for example chemical fragments, protein targets, pathways, among others, that correlate with adverse drug reactions (ADRs) and explain the associated mechanisms. These features have also been used for the creation of predictive models that enable estimation of ADRs during the early stages of drug development. In this review, we discuss various in silico approaches to predict these features for a certain drug, estimate correlations with ADRs, establish causal relationships between selected features and ADR mechanisms and create corresponding predictive models.
Institute of Biomedical Chemistry, 10/8, Pogodinskaya str., 119121 Moscow, Russia; Pirogov Russian National Research Medical University, Medico-Biological Faculty, 1, Ostrovitianova str., 117997 Moscow, Russia.
Sergey M
SM
Ivanov
Institute of Biomedical Chemistry, 10/8, Pogodinskaya str., 119121 Moscow, Russia; Pirogov Russian National Research Medical University, Medico-Biological Faculty, 1, Ostrovitianova str., 117997 Moscow, Russia.
Alexey A
AA
Lagunin
Institute of Biomedical Chemistry, 10/8, Pogodinskaya str., 119121 Moscow, Russia; Pirogov Russian National Research Medical University, Medico-Biological Faculty, 1, Ostrovitianova str., 117997 Moscow, Russia. Electronic address: vladimir.poroikov@ibmc.msk.ru.
Vladimir V
VV
Poroikov
D000818:Animals; D001685:Biological Factors / Q000009:adverse effects; D003198:Computer Simulation; D055808:Drug Discovery / Q000379:methods; D064420:Drug-Related Side Effects and Adverse Reactions; D006801:Humans; D004364:Pharmaceutical Preparations / Q000008:administration & dosage
D001685:Biological Factors; D004364:Pharmaceutical Preparations