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Molecular Diversity cover

Molecular Diversity

IF3.8
Papers2910
Citations4947
Journal Papers 2916
Publication Date
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Deep learning–assisted virtual screening of a large chemical library for selective GSK3β inhibitors
deleteMolecular Diversity
IF3.8
delete2026-08-12
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PREAI
deleteTanmaykumar Varma; Pradnya Kamble; Prabha Garg
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Multimodal deep learning with a joint uncertainty quantification scheme for drug–target interaction prediction
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IF3.8
delete2026-08-12
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deleteXingyu Xu; Huilin Xie; Yun Chen
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MSCA-PLA: multi-scale cross-attention with differentiable pooling for protein-ligand binding affinity prediction
deleteMolecular Diversity
IF3.8
delete2026-08-12
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deleteJiale Pan; Xiaosong Wang; Qingyong Wang
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Free energy perturbation and machine learning-assisted identification of potential MAP3K8 hit molecules: a comprehensive structure- and ligand-based studies
deleteMolecular Diversity
IF3.8
delete2026-08-12
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deleteMd Ataul Islam; Aaherasha Iqbal; Mohammad Ajmal Ali; Rupesh Chikhale; Md Lutful Islam; Mohammad Abul Farah
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The JAK/STAT pathway: a pivotal therapeutic target in disease and advances in natural product modulation
deleteMolecular Diversity
IF3.8
delete2026-08-12
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deleteMing-Yue Li; Yu-Yang Lin; Chun-Ying Wang; Yu-Shan Qi; Jun-Sheng Zhang; Di Ge; Hai-Na Yu; Hua Zhang; Jie Bao
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Rapid assembly of structurally diverse 3,4-dihydroquinazolines with anticancer activity via SDS-promoted aqueous synthesis
deleteMolecular Diversity
IF3.8
delete2026-08-07
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deleteFu-Qiang Yu; Pei-Lu Song; Yan-Rui Fan; Jun-Wei Wang; Xu-Jie Wang; Jin-Fei Yang
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Correction: New 1,2,3-triazole-linked (±)-agrimonolide derivatives as anti-ulcerative colitis agents inhibiting JAK1/STAT3 pathways
deleteMolecular Diversity
IF3.8
delete2026-08-07
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deleteXiao Zhang; Ming-Qian Ju; Heng-Li Yang; Chun-Fei Zhang; Mao-Kui Huang; Yan-Ping Li; Chun-Ping Wan; Ze-Wei Mao
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Synthesis and antifungal activity evaluation of flavonol derivatives containing an imidazolidinone moiety
deleteMolecular Diversity
IF3.8
delete2026-08-07
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deleteQingxue Hu; Xiaoting Geng; Xiaoyan Pan; Dan Shen; Han Yang; Fang Tian; Mingman Sun; Lang Xing; Ying Yang; Wei Xue
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Machine learning–guided QSAR screening of fluconazole analogs and FDA-approved drugs against Candida albicans, with docking, molecular dynamics, and ADMET analysis
deleteMolecular Diversity
IF3.8
delete2026-08-07
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PREAI
deleteHamza Age Daudo; Emmanuel Silva Marinho; Victor Moreira de Oliveira; Márcia Machado Marinho; Ribeiro Vasco Ribeiro
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ARG128-associated recognition of nobiletin by BACE1 revealed by triplicate molecular dynamics, MM-GBSA, and residue-level decomposition
deleteMolecular Diversity
IF3.8
delete2026-08-07
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deleteZihan Wang; Jing Chen
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Quantum mechanical investigation and environmental engineering of LinB for enhanced polyvinyl chloride degradation
deleteMolecular Diversity
IF3.8
delete2026-08-04
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deleteAftab Alam; Gopal Prasad Agrawal; Ahmed I. Foudah; Akil Ahmad; Zia ur Rehman; Mohd Imran
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CBInformax: bioactivity-aware self-supervised molecular representation learning for molecular property and drug–drug interaction prediction
deleteMolecular Diversity
IF3.8
delete2026-08-03
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deleteYanpeng Zhao; Guowei Zhou; Jingjing Wang; Xiaochen Bo; Naihan Shi; Baoqing Wang; Shuyue Men; Peng Zan; Song He
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Scoring pesticide-likeness of organic compounds via explainable one-class machine learning
deleteMolecular Diversity
IF3.8
delete2026-08-01
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PREAI
deleteSuyu Mei
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A synergistic deep learning and machine learning framework for screening heterocyclic compounds against ALDH1A1
deleteMolecular Diversity
IF3.8
delete2026-07-30
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PREAI
deleteShu-Chi Cho; Yi-Wen Wang; Chien-An Chu; Ming-Chih Huang; Monmi Pangging; Chung-Ta Lee
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Polyamide-66 microplastics and early-onset ischemic stroke: a systems toxicology, multi-omics, and molecular dynamics simulation analysis
deleteMolecular Diversity
IF3.8
delete2026-07-30
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deleteQiu-Han Xu; Zhao-Hui Chai; Jian-Cheng Jin; Yu-Ning Zhang; Jian Shen
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Integrated network toxicology and bioinformatics approaches explore potential mechanisms linking organophosphate flame retardant exposure to rheumatoid arthritis
deleteMolecular Diversity
IF3.8
delete2026-07-30
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deleteXiangjin Wang; Lijiao Wu; Xiaohong Fan
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Synthesis and biological evaluation of Phorbazole D analogues identify IO-5a as a promoter of hUC-MSC chondrogenic differentiation
deleteMolecular Diversity
IF3.8
delete2026-07-30
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deleteAi-zhu Wang; Xiao-mei Liu; Li-ming Zhang; Lu-lu Fu; Ping Li; Jie-ping Zhang; Hua Han
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Structural insights into the structure–activity relationships of flavonoids targeting WSSV and LvGSTMu
deleteMolecular Diversity
IF3.8
delete2026-07-30
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deleteDamião Sampaio de Sousa; João Miguel Lopes de Melo Lima; Jacilene Silva; Márcia Machado Marinho; Emmanuel Silva Marinho
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Correction: Candimine as a natural scaffold for targeting squalene synthetase in Trypanosoma cruzi: insights from computational studies
deleteMolecular Diversity
IF3.8
delete2026-07-28
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deleteAntonio Viayna; Javier E. Ortiz; Frederick Schosinsky; William J. Zamora; Gabriela Egly Feresin
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A multifunctional molecular platform for restoration quinolone antibiotics: synthesis, antimicrobial, anti-biofilm and preliminary mechanistic studies
deleteMolecular Diversity
IF3.8
delete2026-07-26
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PREAI
deleteXingyu Chen; Jinxia Yang; Chenxiao Wang; Caimei Yao; Hongsong Wang; Yujiao He; Xiaorong Yang; Xin He; Qian Yao; Lan Lu; Peng Sun; Xiaoqiang Guo
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