ArticleJournal of cheminformatics2019
An integrated quantitative structure and mechanism of action-activity relationship model of human serum albumin binding.
Article in Journal of cheminformatics, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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Who cites it
16 citing papers in PubMed.
- Machine learning-guided Nano-QSAR modeling predicts HepaRG cell membrane toxicity of engineered nanoparticles with mechanistic insights.Cell biology and toxicology · 2026Article
- QSAR and machine learning methods for prediction of albumin-ligand binding.Biophysical reviews · 2025Review
- Identification of diagnostic biomarkers of and immune cell infiltration analysis in bovine respiratory disease.Frontiers in veterinary science · 2025Article
- lncRNA-associated ceRNA network revealing the potential regulatory roles of ferroptosis and immune infiltration in Alzheimer's disease.Frontiers in aging neuroscience · 2023Article
- Integrated Network Pharmacology Approach for Drug Combination Discovery: A Multi-Cancer Case Study.Cancers · 2022Article
- The potential of a data centred approach & knowledge graph data representation in chemical safety and drug design.Computational and structural biotechnology journal · 2022Review
- Nextcast: A software suite to analyse and model toxicogenomics data.Computational and structural biotechnology journal · 2022Article
- Identification of Potential Biomarkers and Immune Infiltration Characteristics in Ulcerative Colitis by Combining Results from Two Machine Learning Algorithms.Computational and mathematical methods in medicine · 2022Article
- Exploring Early Physical Examination Diagnostic Biomarkers for Alzheimer's Disease Based on Least Absolute Shrinkage and Selection Operator.Computational and mathematical methods in medicine · 2022Article
- Screening of key biomarkers and immune infiltration in Pulmonary Arterial Hypertension via integrated bioinformatics analysis.Bioengineered · 2021Article
- FP-ADMET: a compendium of fingerprint-based ADMET prediction models.Journal of cheminformatics · 2021Article
- Integrated Analysis of Weighted Gene Coexpression Network Analysis Identifying Six Genes as Novel Biomarkers for Alzheimer's Disease.Oxidative medicine and cellular longevity · 2021Article
- Gene Set Index Based on Different Modules May Help Differentiate the Mechanisms of Alzheimer's Disease and Vascular Dementia.Clinical interventions in aging · 2021Article
- Transcriptomics in Toxicogenomics, Part III: Data Modelling for Risk Assessment.Nanomaterials (Basel, Switzerland) · 2020Review
- NanoSolveIT Project: Driving nanoinformatics research to develop innovative and integrated tools forComputational and structural biotechnology journal · 2020Review
- Identification of molecular correlations of RBM8A with autophagy in Alzheimer's disease.Aging · 2019Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
backgroundTraditional quantitative structure-activity relationship models usually neglect the molecular alterations happening in the exposed systems (the mechanism of action, MOA), that mediate between structural properties of compounds and phenotypic effects of an exposure.
resultsHere, we propose a computational strategy that integrates molecular descriptors and MOA information to better explain the mechanisms underlying biological endpoints of interest. By applying our methodology, we obtained a statistically robust and validated model to predict the binding affinity to human serum albumin. Our model is also able to provide new venues for the interpretation of the chemical-biological interactions.
conclusionOur observations suggest that integrated quantitative models of structural and MOA-activity relationships are promising complementary tools in the arsenal of strategies aiming at developing new safe- and useful-by-design compounds.
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