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Molecular Diversity|June 23, 2021
Evolving scenario of big data and Artificial Intelligence (AI) in drug discoveryManish Kumar Tripathi, Abhigyan Nath, Tej P Singh, et al.
Molecular Diversity|July 9, 2026
Heterogeneous dual-channel and interpretable graph representation learning with global virtual nodes for microRNA-mediated drug sensitivity predictionKailai Zhou, Jinming Guo, Yang Cao, et al.
Molecular Diversity|July 9, 2026
Identification of soluble epoxide hydrolase inhibitors from natural products via structure-based virtual screening, in vitro assays, and molecular dynamics simulationsZhang Liqun, Wang Wenyi, Huang Jingyi, et al.
Molecular Diversity|July 9, 2026
Dihydroergotamine alleviates circadian rhythm disorders through predicted interaction with to CRY1Linhui Cai, Yixin Sun, Shuai Wang, et al.
Molecular Diversity|July 9, 2026
Multicomponent reactions for protein tyrosine phosphatase inhibitorsEyad A H Mohammed, Taoda Shi, Wenhao Hu
Molecular Diversity|July 9, 2026
A new library of pyridine carboxamides for the control of peach brown rot: synthesis, antifungal activity, and preliminary mode of actionHongying Liu, Wenchen Huang, Lingxia Wang, et al.
Molecular Diversity|July 11, 2026
Chemical features consistently associated with kinase inhibitor activity: a cross-target SHAP analysis under scaffold-split evaluationAbubakar Siddiq Salihu, Muhammad Sulaiman Rahama, Wan Mohd Nuzul Hakimi Wan Salleh, et al.
Molecular Diversity|July 11, 2026
Discovery of potent biphenyl-macolacin derivatives through a lysine-T/CDHA iterative scanning (LTIS) strategy followed by chemical ligation-based modificationsXiaoshu Jing, Kaixuan Song, Biyao Liu, et al.
Molecular Diversity|July 11, 2026
Prediction and mechanistic insights into drug-induced reproductive toxicity through integrated machine learning, FAERS-based signal comparison, and network toxicology analysesJiawang Yan, Yaofeng Zhou, Yihuan Zhao, et al.
Molecular Diversity|July 13, 2026
Computational discovery of DENV-3 RdRp allosteric inhibitors: biological evaluation and mechanistic studiesGokul Krishnan Nagendran, Swati Fageria, Divya Bhatt, et al.
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