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Molecular embedding-based algorithm selection in protein-ligand dockin
Author: Wang, Jiabao Brad; Cao, Siyuan; Wu, Hongxuan; Yuan, Yiliang; Misir, Mustafa
Journal: JOURNAL OF CHEMINFORMATICS. 2026; Vol. 18, Issue 1, pp. -. DOI: 10.1186/s13321-026-01168-8
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RGReco: a unified framework for automated R-group recognition in chemical publication
Author: Xiang, Yuanjie; Luo, Yanghong; Liu, Renshuang; Tao, Jiajun; Hu, Wei; Ouyang, Mei; Liu, Wei
Journal: JOURNAL OF CHEMINFORMATICS. 2026; Vol. 18, Issue 1, pp. -. DOI: 10.1186/s13321-026-01179-5
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Collision-free morgan fingerprints: a principled approach to enhance machine learning performance and interpretability in chemistr
Author: Li, Jibai; Qu, Xintong; Zhang, Wenlong; Zhong, Shifa
Journal: JOURNAL OF CHEMINFORMATICS. 2026; Vol. 18, Issue 1, pp. -. DOI: 10.1186/s13321-026-01170-0
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How quantum-chemical geometry optimization level affects classical 3D descriptors and QSAR performance: a comparative stud
Author: Li, Jianmin; Gu, Rongling; Du, Shijie; Xu, Lu
Journal: JOURNAL OF CHEMINFORMATICS. 2026; Vol. 18, Issue 1, pp. -. DOI: 10.1186/s13321-026-01166-w
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UGTformer: a pretrained graph transformer model for predicting UDP-glucuronosyltransferase-mediated drug metabolis
Author: Zhan, Meiling; Li, Xiang; Xiong, Le; Song, Wenxiang; Fang, Jiaojiao; Liu, Guixia; Tang, Yun; Li, Weihua
Journal: JOURNAL OF CHEMINFORMATICS. 2026; Vol. 18, Issue 1, pp. -. DOI: 10.1186/s13321-026-01163-z
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A comprehensive evaluation of advanced methods for identifying structural alerts using extensive toxicity dat
Author: Wang, Ning-Ning; He, Yuan-Hang; Li, Xin-Liang; Shi, Shao-Hua; Deng, You-Chao; Liu, Shao; Cao, Dong-Sheng
Journal: JOURNAL OF CHEMINFORMATICS. 2026; Vol. 18, Issue 1, pp. -. DOI: 10.1186/s13321-026-01157-x
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PepGraphormer: an ESM-GAT hybrid deep learning framework for antimicrobial peptide predictio
Author: Lin, Changhang; Xiong, Shuwen; Li, Jinjin; Cui, Feifei; Zhang, Zilong; Shi, Hua; Wei, Leyi
Journal: JOURNAL OF CHEMINFORMATICS. 2026; Vol. 18, Issue 1, pp. -. DOI: 10.1186/s13321-025-01144-8
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Molecular graph-based invariant representation learning with environmental inference and subgraph generation for out-of-distribution generalizatio
Author: Zhu, Hang; Yuan, Sisi; Tang, Mingjing; Zhou, Guifei; Hu, Zhanxuan; Liu, Zhaoyang; Li, Jin; Wang, Jianmin; Li, Chunyan
Journal: JOURNAL OF CHEMINFORMATICS. 2026; Vol. 18, Issue 1, pp. -. DOI: 10.1186/s13321-025-01142-w
