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Molecular structure

Leveraging bioinformatics approaches for drug repositioning in space radiation protection

Thomas E. Diaz, Joseph A. Kerrigan Jr, Dawn E. Bowles, Yared H. Kidane

published 15 Sep 2026

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Molecular dynamics simulation study on macroscopic mechanical deterioration and microscopic hydration mechanism of mudstone

Lidong Hou, Shaojie Li, Jinsong Bai, Changhao Wang, Yunzhao Liu, Ziyang Zhu

published 19 Aug 2026

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Drug sensitivity prediction across cancer types using graph isomorphism networks and biological pathway features: A dual-branch deep learning approach

Shuang Li, Quanzhong Yang, Feifei Shen, Wei Chen, Shuya Zhang, Xinyi Dong, Weikai Zhang

published 11 Aug 2026

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Multi-characterization-assisted construction of the molecular structure of high-volatile bituminous coal

Xiang Feng, Youquan Dou, Yuanyuan An, Zheyao Xiong, Qingsong Wang, Tan Shi, Rudan Chen

published 20 Jul 2026

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GraphTransDTI: A novel hybrid framework combining graph transformer and CNN-BiLSTM for enhanced Drug-Protein Interaction prediction

Van-Vang Le, Mai Thi Anh Nhu, Pham Truong Viet Thong

published 10 Jul 2026

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A multi-modal co-attention model for accurate drug-target interaction prediction

Wanjun Ma, Wenjun Li, Mengyun Yang, Zhengdong Pu, Xiwei Tang

published 22 Jun 2026

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GARN3: A coarse-grained helix centered technique for RNA 3D structures prediction

Jhonatan Silva, Johanne Cohen, Daniel Cordeiro

published 22 Jun 2026

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Comprehensive quantum chemical analysis, vibrational spectroscopy, molecular docking, ADMET, and in vitro validation studies of hydroxychloroquine-MRGPRX2 complex in IDH-wildtype glioblastoma

Aliye Demet Demirag, Rahmi Atil Aksoy, Gizem Akman, Vildan Kaya, Mustafa Yildirim

published 21 May 2026

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Study on hydration characteristics and micromechanical properties of illite based on molecular dynamics

Mian Li, Zhangping Yan, Yang Xu, Qiuqi Chen, Yuhang Zhou, Xin Tang

published 12 May 2026

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Molecular signature evolution of coal-derived dissolved organic matter under geothermal conditions: FT-ICR MS and machine learning

Peng Ge, Tan Liu, Dong Dong, Zepeng Wan, Yanqing Wu

published 08 May 2026

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Multi-task gradient boosting with multi-modal molecular representations for simultaneous prediction of drug clearance and volume of distribution

Gyu-Seong Lee, Hyeong-Gyu Choi, Dae-Keun Park, Hyo Young Kim

published 29 Apr 2026

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MoGraphDRP: Multi-omics and graph fusion with bilinear attention for predicting drug sensitivity

Zahra Ahmadi, Jamshid Pirgazi, Ali Ghanbari Sorkhi

published 06 Mar 2026

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CMCL-DDI: Pharmacophore-aware cross-view contrastive learning for drug-drug interaction prediction

Yehong Han, Lin Du

published 23 Feb 2026

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