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Biological and Medicinal Chemistry

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Activity Cliff

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3 results in Keywords: Activity Cliff

Biological and Medicinal Chemistry

Activity Cliff-Informed Contrastive Learning for Molecular Property Prediction

WANXIANG SHEN, Chao Cui, Xiaorui Su, Zaixi Zhang, Alejandro Velez-Arce, Jianming Wang, Xiang Cheng Shi, Yan Bing Zhang, Jie Wu, Yu Zong Chen, Marinka Zitnik

Version 2 posted 07 November 2024

1,314

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Theoretical and Computational Chemistry

Complex structure-free compound-protein interaction prediction for mitigating activity cliff-induced discrepancies and integrated bioactivity learning

Yaowen Gu, Song Xia, Qi Ouyang, Yingkai Zhang

Version 1 posted 24 March 2025

186

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1

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Theoretical and Computational Chemistry

ACES-GNN: Can Graph Neural Network Learn to Explain Activity Cliffs?

Xu Chen, Dazhou Yu, Liang Zhao, Fang Liu

Version 1 posted 14 January 2025

436

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