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Molecular structure

Graph former-CL: A novel graph transformer with contrastive learning framework for enhanced drug-drug interaction prediction

Masoud Amiri, Oliya Zare

published 30 Jan 2026

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Global profiling of α-glucosidase inhibitors from Citri Reticulatae Pericarpium based on affinity ultrafiltration screening coupled with UPLC-ESI-Orbitrap-MS method

Hongping Wang, Qiong Yin, Zhaozhou Lin, Quantao Ma, Zhaohua Zhang, Jun Jia

published 13 Jan 2026

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Quantitative structure activity relationship (QSAR) modeling for adsorption of organic compounds by activated carbon based on Freundlich adsorption isotherm

Siyi Ding, Yefan Yang, Ting Tan, Qunshan Wei, Zhemin Shen, Qiong Liu, Xinshan Song, Yuhui Wang, Charles Nzila, Christopher W.K. Chow

published 15 Dec 2025

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Tracing low-level structures in cryo-electron tomography

Pelayo Alvarez Brecht, Francisco Aguilar-Martínez, Christian Biertümpfel, Irene Diaz, Naoko Mizuno, Antonio Martinez-Sanchez

published 12 Dec 2025

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Optimizing glycine concentration to enhance gibbsite-catalyzed abiotic humification of catechol and glucose

Kai Li, Qi Han, Jingjing Wang, Donghui Dai, Haoyu Gao, Jingwei Gao, Mingshuo Wang, Haihang Sun, Shuai Wang

published 18 Nov 2025

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Synthesis of 3-(arylamino) quinazoline-2,4(1H,3H)-dione derivatives via TBHP/I₂: Molecular docking, MD simulation, DFT, and pharmacological evaluation as MTH1 inhibitors

Moeid Goudarzi Karim, Morteza Mehrdad, Davood Gheidari, Nazanin Zahra Gheidari

published 13 Nov 2025

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Comprehensive analysis of effect of high-acid-value waste cooking oil on adhesion between aged asphalt and aggregates

Zhiyu Wang, Qiang Pei, Kunjie Li, Zhonghui Wang, Xiaodong Huo, Yongwei Wang, Yanfang Li, Shaoqi Kong

published 12 Nov 2025

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Plant-recycling of waste tyre rubber into asphalt binder for sustainability: Insight into physicochemical behavior during terminal production

Hongwei Zhang, Xiaoxing Zhang, Haifeng Wang, Xiong Xu

published 22 Oct 2025

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MG-DIFF: A novel molecular graph diffusion model for molecular generation and optimization

Xiaochen Zhang, Shuangxi Wang, Ying Fang, Qiankun Zhang

published 16 Oct 2025

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Information-theoretic multi-scale geometric pre-training for enhanced molecular property prediction

Xiaoyu Hu, Xiuyuan Zhao, Jiyuan Wang, Yongbin Yang

published 06 Oct 2025

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In vitro and molecular modeling insights into α-amylase inhibition by tamarind seed-derived trypsin inhibitor: Implications for hyperglycemic control

Larissa Aida Lemos de Souza, Caio Patrício de Souza Sena, Felipe Carlos de Macêdo Oliveira, Raphael Paschoal Serquiz, Ana Júlia Felipe Camelo Aguiar, Amanda Maria de Souza Nascimento, Ana Karoliny Xavier de Gois Silva, Rose de Paiva Chaves, Anna Beatriz Santana Luz, Thaís Souza Passos, Davi Serradella Vieira, Ana Heloneida de Araujo Morais

published 29 Sep 2025

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KG-MACNF: A nonlinear cross-modal fusion model for predicting drug-target interactions via multi-relational embedding and fine-grained structure

Yihan Feng, Xixin Yang, Yuanlin Guan, Jinyao Zhang, Hang Yang, Zhongyu Wang, Qi Cheng

published 09 Sep 2025

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The crystal structure of Thermus thermophilus UMP kinase complexed with a phosphoryl group acceptor and donor

Kenji Fukui, Anzu Nishiwaki, Noriko Nakagawa, Seiki Kuramitsu, Ryoji Masui

published 02 Sep 2025

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