ArticleInternational journal of molecular sciences2020
Computer-Aided Estimation of Biological Activity Profiles of Drug-Like Compounds Taking into Account Their Metabolism in Human Body.
Article in International journal of molecular sciences, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed.
- DomesticatedInternational journal of molecular sciences · 2026Article
- On the Question of the Regio-, Stereoselectivity and the Molecular Mechanism of the (3+2) Cycloaddition Reaction Between (Molecules (Basel, Switzerland) · 2025Article
- On the Question of the Application Potential and the Molecular Mechanism of the Formation of 1,3-Diaryl-5-Nitropyrazoles from Trichloromethylated Diarylnitropyrazolines.Molecules (Basel, Switzerland) · 2025Article
- In Silico Study About Substituent Effects, Electronic Properties, and the Biological Potential of 1,3-Butadiene Analogues.International journal of molecular sciences · 2025Article
- Crossfeat: a transformer-based cross-feature learning model for predicting drug side effect frequency.BMC bioinformatics · 2024Article
- Design of Inhibitors That Target the Menin-Mixed-Lineage Leukemia Interaction.Computation (Basel, Switzerland) · 2024Article
- Article
- From petals to healing: consolidated network pharmacology and molecular docking investigations of the mechanisms underpinningFrontiers in pharmacology · 2024Article
- Anti-Viral Activity of Bioactive Molecules of Silymarin against COVID-19 via In Silico Studies.Pharmaceuticals (Basel, Switzerland) · 2023Article
- Identifying potential natural inhibitors of Brucella melitensis Methionyl-tRNA synthetase through an in-silico approach.PLoS neglected tropical diseases · 2022Article
- Exploration of the Antimicrobial Effects of Benzothiazolylthiazolidin-4-One and In Silico Mechanistic Investigation.Molecules (Basel, Switzerland) · 2021Article
Corrections and comments
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Authors and funding
4 authors.
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Abstract
Most pharmaceutical substances interact with several or even many molecular targets in the organism, determining the complex profiles of their biological activity. Moreover, due to biotransformation in the human body, they form one or several metabolites with different biological activity profiles. Therefore, the development and rational use of novel drugs requires the analysis of their biological activity profiles, taking into account metabolism in the human body. In silico methods are currently widely used for estimating new drug-like compounds' interactions with pharmacological targets and predicting their metabolic transformations. In this study, we consider the estimation of the biological activity profiles of organic compounds, taking into account the action of both the parent molecule and its metabolites in the human body. We used an external dataset that consists of 864 parent compounds with known metabolites. It is shown that the complex assessment of active pharmaceutical ingredients' interactions with the human organism increases the quality of computer-aided estimates. The toxic and adverse effects showed the most significant difference: reaching 0.16 for recall and 0.14 for precision.
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