ArticleFrontiers in pharmacology2020
Integrating Machine Learning-Based Virtual Screening With Multiple Protein Structures and Bio-Assay Evaluation for Discovery of Novel GSK3β Inhibitors.
Article in Frontiers in pharmacology, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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14 citing papers in PubMed.
- Computational discovery and repurposing of chloramphenicol succinate as a potent P2YJournal of advanced research · 2026Article
- Artificial intelligence in drug development for delirium and Alzheimer's disease.Acta pharmaceutica Sinica. B · 2025Review
- Enhancing PI3Kγ inhibitor discovery: a machine learning-based virtual screening approach integrating pharmacophores, docking, and molecular descriptors.Molecular diversity · 2025Article
- Identification of novel covalent JAK3 inhibitors through consensus scoring virtual screening: integration of common feature pharmacophore and covalent docking.Molecular diversity · 2025Article
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- New Advances in the Pharmacology and Toxicology of Lithium: A Neurobiologically Oriented Overview.Pharmacological reviews · 2024Review
- In Silico Prediction of New Inhibitors for Kirsten Rat Sarcoma G12D Cancer Drug Target Using Machine Learning-Based Virtual Screening, Molecular Docking, and Molecular Dynamic Simulation Approaches.Pharmaceuticals (Basel, Switzerland) · 2024Article
- Prospective virtual screening combined with bio-molecular simulation enabled identification of new inhibitors for the KRAS drug target.BMC chemistry · 2024Article
- TargIDe: a machine-learning workflow for target identification of molecules with antibiofilm activity against Pseudomonas aeruginosa.Journal of computer-aided molecular design · 2023Article
- Discovery of Novel c-Jun N-Terminal Kinase 1 Inhibitors from Natural Products: Integrating Artificial Intelligence with Structure-Based Virtual Screening and Biological Evaluation.Molecules (Basel, Switzerland) · 2022Article
- Development of machine learning models for the screening of potential HSP90 inhibitors.Frontiers in molecular biosciences · 2022Article
- Machine Learning-Enabled Pipeline for Large-Scale Virtual Drug Screening.Journal of chemical information and modeling · 2021Article
- A multi-conformational virtual screening approach based on machine learning targeting PI3Kγ.Molecular diversity · 2021Article
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Authors and funding
8 authors.
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Abstract
Glycogen synthase kinase-3β (GSK3β) is associated with various key biological processes, and it has been considered as a critical therapeutic target for the treatment of many diseases. However, it is a big challenge to develop ATP-competition GSK3β inhibitors because of the high sequence homology with other kinases. In this work, a novel parallel virtual screening strategy based on multiple GSK3β protein structures, integrating molecular docking, complex-based pharmacophore, and naive Bayesian classification, was developed to screen a large chemical database, the 50 compounds with top-scores then underwent a luminescent kinase assay, which led to the discovery of two GSK3β inhibitor hits. The high screening enrichment rate indicates the reliability and practicability of the integrated protocol. Finally, molecular docking and molecular dynamics simulation were employed to investigate the binding modes of the GSK3β inhibitors, and some "hot residues" critical to GSK3β affinity were highlighted. The present study may provide some valuable guidance for the development of novel GSK3β inhibitors.
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