ArticleInternational journal of molecular sciences2024
Data-Driven Modelling of Substituted Pyrimidine and Uracil-Based Derivatives Validated with Newly Synthesized and Antiproliferative Evaluated Compounds.
Article in International journal of molecular sciences, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Machine Learning-Driven Discovery of Indole/Oxoindole-Piperazine Scaffolds as Dual MAO-B/Sig-1R Ligands for Neurodegenerative Disorders.Journal of chemical information and modeling · 2026Article
- Rational design, synthesis of some quinolinone-Schiff bases/ pyridazino[4,5-c]quinolinones with potent anti-lung cancer and antituberculosis performance.Scientific reports · 2025Article
- Exploring the Influence of Ionic Liquid Anion Structure on Gas-Ionic Liquid Partition Coefficients of Organic Solutes Using Machine Learning.Langmuir : the ACS journal of surfaces and colloids · 2024Article
- Data-Driven Modelling of Substituted Pyrimidine and Uracil-Based Derivatives Validated with Newly Synthesized and Antiproliferative Evaluated Compounds.International journal of molecular sciences · 2024Article
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Authors and funding
10 authors.
Funding
Abstract
The pyrimidine heterocycle plays an important role in anticancer research. In particular, the pyrimidine derivative families of uracil show promise as structural scaffolds relevant to cervical cancer. This group of chemicals lacks data-driven machine learning quantitative structure-activity relationships (QSARs) that allow for generalization and predictive capabilities in the search for new active compounds. To achieve this, a dataset of pyrimidine and uracil compounds from ChEMBL were collected and curated. A workflow was developed for data-driven machine learning QSAR using an intuitive dataset design and forwards selection of molecular descriptors. The model was thoroughly externally validated against available data. Blind validation was also performed by synthesis and antiproliferative evaluation of new synthesized uracil-based and pyrimidine derivatives. The most active compound among new synthesized derivatives, 2,4,5-trisubstituted pyrimidine was predicted with the QSAR model with differences of 0.02 compared to experimentally tested activity.
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