ArticleJournal of enzyme inhibition and medicinal chemistry2020
Identification of novel CDK2 inhibitors by a multistage virtual screening method based on SVM, pharmacophore and docking model.
Article in Journal of enzyme inhibition and medicinal chemistry, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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Who cites it
10 citing papers in PubMed.
- Machine Learning and Virtual Screening Methods to Discover Potential Cyclin-Dependent Kinase 2 (CDK2) Inhibitors.Pharmaceuticals (Basel, Switzerland) · 2026Article
- Machine learning models to identify lead compound and substitution optimization to have derived energetics and conformational stability through docking and MD simulations for sphingosine kinase 1.Molecular diversity · 2025Article
- Identification of inhibitors for Agr quorum sensing system of Staphylococcus aureus by machine learning, pharmacophore modeling, and molecular dynamics approaches.Journal of molecular modeling · 2023Article
- Virtual Screening of Novel 24-Dehydroxysterol Reductase (Molecules (Basel, Switzerland) · 2023Article
- CDK Inhibition Primes for Anti-PD-L1 Treatment in Triple-Negative Breast Cancer Models.Cancers · 2022Article
- Pharmacophore-based virtual screening, synthesis, biological evaluation, and molecular docking study of novel pyrrolizines bearing urea/thiourea moieties with potential cytotoxicity and CDK inhibitory activities.Journal of enzyme inhibition and medicinal chemistry · 2021Article
- Synthesis of Novel 2-Thiouracil-5-Sulfonamide Derivatives as Potent Inducers of Cell Cycle Arrest and CDK2A Inhibition Supported by Molecular Docking.International journal of molecular sciences · 2021Article
- Merging Ligand-Based and Structure-Based Methods in Drug Discovery: An Overview of Combined Virtual Screening Approaches.Molecules (Basel, Switzerland) · 2020Review
- A Network Pharmacology Approach to Explore the Potential Mechanisms of Huangqin-Baishao Herb Pair in Treatment of Cancer.Medical science monitor : international medical journal of experimental and clinical research · 2020Article
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6 authors.
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Abstract
Cyclin-dependent kinase 2 (CDK2) is the family of Ser/Thr protein kinases that has emerged as a highly selective with low toxic cancer therapy target. A multistage virtual screening method combined by SVM, protein-ligand interaction fingerprints (PLIF) pharmacophore and docking was utilised for screening the CDK2 inhibitors. The evaluation of the validation set indicated that this method can be used to screen large chemical databases because it has a high hit-rate and enrichment factor (80.1% and 332.83 respectively). Six compounds were screened out from NCI, Enamine and Pubchem database. After molecular dynamics and binding free energy calculation, two compounds had great potential as novel CDK2 inhibitors and they also showed selective inhibition against CDK2 in the kinase activity assay.
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