Evidence map›Paper›PMID 42380535›Full record

ArticleJournal of computer-aided molecular design2026

Discovery of a novel CaMKⅡα inhibitor by machine learning, molecular docking and molecular dynamics simulation.

Tianze Shen, Long Chen, Yunlin Liu, Yanze Li, Yang Wang, Xiaoli Li, Weilie Xiao, Ruihan Zhang

Abstract read
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In one paragraph

Article in Journal of computer-aided molecular design, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

0numbers the graph read from it
0cells of the map it votes in
0citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

0 citing papers in PubMed.

No citing paper in PubMed yet.

4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

8 authors.

Tianze Shen *Key Laboratory of Medicinal Chemistry for Natural Resource of Ministry of Education, Yunnan Research & Development Center for Natural Products, School of Pharmacy and School of Chemical Science and Technology, Yunnan Characteristic Plant Extraction Laboratory Co., Ltd., Yunnan University, Kunming, 650500, China.
Long Chen *Key Laboratory of Medicinal Chemistry for Natural Resource of Ministry of Education, Yunnan Research & Development Center for Natural Products, School of Pharmacy and School of Chemical Science and Technology, Yunnan Characteristic Plant Extraction Laboratory Co., Ltd., Yunnan University, Kunming, 650500, China.
Yunlin LiuKey Laboratory of Medicinal Chemistry for Natural Resource of Ministry of Education, Yunnan Research & Development Center for Natural Products, School of Pharmacy and School of Chemical Science and Technology, Yunnan Characteristic Plant Extraction Laboratory Co., Ltd., Yunnan University, Kunming, 650500, China.
Yanze LiKey Laboratory of Medicinal Chemistry for Natural Resource of Ministry of Education, Yunnan Research & Development Center for Natural Products, School of Pharmacy and School of Chemical Science and Technology, Yunnan Characteristic Plant Extraction Laboratory Co., Ltd., Yunnan University, Kunming, 650500, China.
Yang WangSchool of Chemical Engineering, Yunnan Open University, Kunming, 650500, Yunnan, China.
Xiaoli LiKey Laboratory of Medicinal Chemistry for Natural Resource of Ministry of Education, Yunnan Research & Development Center for Natural Products, School of Pharmacy and School of Chemical Science and Technology, Yunnan Characteristic Plant Extraction Laboratory Co., Ltd., Yunnan University, Kunming, 650500, China.
Weilie XiaoKey Laboratory of Medicinal Chemistry for Natural Resource of Ministry of Education, Yunnan Research & Development Center for Natural Products, School of Pharmacy and School of Chemical Science and Technology, Yunnan Characteristic Plant Extraction Laboratory Co., Ltd., Yunnan University, Kunming, 650500, China. xiaoweilie@ynu.edu.cn.
Ruihan ZhangKey Laboratory of Medicinal Chemistry for Natural Resource of Ministry of Education, Yunnan Research & Development Center for Natural Products, School of Pharmacy and School of Chemical Science and Technology, Yunnan Characteristic Plant Extraction Laboratory Co., Ltd., Yunnan University, Kunming, 650500, China. zhangruihan@ynu.edu.cn.

Funding

National Natural Science Foundation of China 82260694National Natural Science Foundation of China U24A20805Yunnan Fundamental Research Projects 202301AW070003Yunnan Fundamental Research Projects 202501BC070005Yunnan University Professional Degree Graduate Practice and Innovation Fund Project ZC-252512875
6 · The paper itself

Abstract

CaMKIIα is a central regulator of synaptic plasticity and memory, and its pathological overactivation has been strongly linked to neurodegenerative and neuropsychiatric disorders. However, there remains a significant demand for discovery of potent and novel CaMKIIα inhibitors. This study constructed an integrated virtual screening workflow that combined machine learning, molecular docking, and drug-likeness evaluation. By screening 1.55 million compounds from the ChemDiv library, 10 candidates selected for subsequent experimental validation. Among these, an oxadiazole derivative, compound 2, was identified as a novel inhibitor with an IC

Indexed as

Calcium-Calmodulin-Dependent Protein Kinase Type 2Machine LearningOxadiazolesProtein Kinase InhibitorsDrug DesignDrug DiscoveryHumansMolecular Docking SimulationMolecular Dynamics SimulationCalcium-Calmodulin-Dependent Protein Kinase Type 2OxadiazolesProtein Kinase InhibitorsCalcium/Calmodulin-dependent protein kinaseMM-PBSARandom forestStructure-based drug designVirtual screening

Identifiers

PMID42380535

What OpenQuestion holds

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Registered trials

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.