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Molecular Diversity|October 29, 2025
Adaptive AI framework for pharmacokinetics using GATs, transformers, and AutoMLR Satheeskumar, P Devabalan, C H V Satyanarayana, et al.
Molecular Diversity|October 16, 2025
Recent advances in Pyrazolo[3,4-d]pyrimidine-based dual inhibitors in the treatment of cancersHanrui Jiang, Nan Li, Ruosong Qin, et al.
Molecular Diversity|October 15, 2025
Bayesian active learning-aided structure-based virtual screening reveals novel inhibitors of mutant IDH1Sen Xu, Yue Yang, Chao Chen, et al.
Molecular Diversity|October 5, 2025
Enhancing the identification of malonylation sites using AlphaFold2 and ensemble learningLinlin Xu, Yuting Qian, Jiayi Yang, et al.
Molecular Diversity|September 30, 2025
MMADPE: drug repositioning based on multi-hop graph Mamba aggregation with dual-modality graph positional encodingPengli Lu, Mingxu Li, Fentang Gao
Molecular Diversity|October 4, 2025
UmamiPredict: machine learning model to predict umami taste of molecules and peptidesPavit Singh, Mansi Goel, Devansh Garg, et al.
Molecular Diversity|September 10, 2025
Oral bioavailability property prediction based on task similarity transfer learningChen Zeng, Chengcheng Xu, Yingxu Liu, et al.
Molecular Diversity|August 13, 2025
Structural and computational analysis of monkeypox virus methyltransferase: dynamic inhibition mechanisms and their implications for antiviral designMuhammad Waqas, Syed Ahsan Shahid, Muhammad Shahab, et al.
Molecular Diversity|November 15, 2022
Targeting notch signaling pathway in breast cancer stem cells through drug repurposing approachYamini Pathak, Ihosvany Camps, Amaresh Mishra, et al.
Molecular Diversity|November 15, 2022
Insight into the Hantaan virus RNA-dependent RNA polymerase inhibition using in-silico approachesShah Faisal, Syed Lal Badshah, Mohamed Sharaf, et al.
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